Home Page Flashcards Phentermine C10H15N structure - Flashcards

Phentermine C10H15N structure – Flashcards

Flashcard maker : Ben Stevenson

Contents

Experimental Melting Point:
Therapeutical Effect:
Compound Source:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₅N
Average mass	149.233 Da
Density	0.9±0.1 g/cm³
Boiling Point	206.0±0.0 °C at 760 mmHg
Flash Point	93.1±9.3 °C
Molar Refractivity	48.6±0.3 cm³
Polarizability	19.3±0.5 10^-24cm³
Surface Tension	35.3±3.0 dyne/cm
Molar Volume	159.0±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  205 °C Jean-Claude Bradley Open Melting Point Dataset 16356
Miscellaneous
- Therapeutical Effect:
  
  anorexic Rudolf Boehm Institute
  [01505660]
- Compound Source:
  
  synthetic Rudolf Boehm Institute
  [01505660]

Gas Chromatography

Retention Index (Kovats):

1250 (estimated with error: 83) NIST Spectra mainlib_250588, replib_42281, replib_232328, replib_312609, replib_367372, replib_379472

1155 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 122098; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri

1174 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 122098; Active phase: BP-1; Carrier gas: N2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri

1173 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 122098; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30.) NIST Spectra nist ri

1140 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 122098; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri

1130 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 122098; Active phase: SE-30; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri

1168 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 122098; Active phase: Apiezon L; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 122098; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri

1573 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 120 C; CAS no: 122098; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 120 C; CAS no: 122098; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri

1566 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; CAS no: 122098; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri

Retention Index (Lee):

195.47 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 122098; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

195.74 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 122098; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1147 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 122098; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 122098; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

1148 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 122098; Active phase: DB-1; Carrier gas: He; Phase thickness: .25 um; Data type: Normal alkane RI; Authors: Yashiki, M.; Kojima, T.; Miyazaki, T.; Nagasawa, N.; Iwasaki, Y.; Hara, K., Detection of amphetamines in urine using head space-solid phase microextraction and chemical ionization selected ion monitoring, Forensic Sci. Int., 76, 1995, 169-177.) NIST Spectra nist ri

1156.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 122098; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri

1156 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 122098; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri

1130 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; CAS no: 122098; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri

1138 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 150 C; CAS no: 122098; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 13, 1990, 754-758., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 122098; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri

1152 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 122098; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri

1144.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 122098; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri

1140.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 122098; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

1157.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 122098; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri

1157.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 122098; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri

1156.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 122098; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

1167.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 17 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 100 C; End T: 300 C; End time: 4 min; CAS no: 122098; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lho, D.-S.; Shin, H.-S.; Kang, B.-K.; Park, J., Systematic analysis of stimulants and narcotic analgesics by gas chromatography with nitrogen specific detection and mass spectrometry, J. Anal. Toxicol., 14, 1990, 73-76.) NIST Spectra nist ri

1177 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 122098; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1183 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 122098; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1191 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 122098; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1629 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 122098; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1638 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 122098; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1649 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 122098; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

Retention Index (Linear):

1159 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 122098; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri

1152 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120C=>8C/min=>270C=>25C/min=>300C; CAS no: 122098; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 32(5), 1987, 1214-1220.) NIST Spectra nist ri

1138 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 122098; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri

1130 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 122098; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	0.9±0.1 g/cm³
Boiling Point:	206.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization:	44.2±3.0 kJ/mol
Flash Point:	93.1±9.3 °C
Index of Refraction:	1.523
Molar Refractivity:	48.6±0.3 cm³
#H bond acceptors:	1
#H bond donors:	2
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.15
ACD/LogD (pH 5.5):	-0.81
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-0.17
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.50
Polar Surface Area:	26 Å²
Polarizability:	19.3±0.5 10^-24cm³
Surface Tension:	35.3±3.0 dyne/cm
Molar Volume:	159.0±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.21
 Log Kow (Exper. database match) = 1.90
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.237 (Modified Grain method)
 BP (exp database): 205 deg C
 Subcooled liquid VP: 0.258 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.857e+004
 log Kow used: 1.90 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2585.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.43E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.506E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.90 (exp database)
 Log Kaw used: -4.233 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.133
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8292
 Biowin2 (Non-Linear Model) : 0.9342
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6289 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4586 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3553
 Biowin6 (MITI Non-Linear Model): 0.2399
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1392
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 34.4 Pa (0.258 mm Hg)
 Log Koa (Koawin est ): 6.133
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.72E-008 
 Octanol/air (Koa) model: 3.33E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.15E-006 
 Mackay model : 6.98E-006 
 Octanol/air (Koa) model: 2.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.3284 E-12 cm3/molecule-sec
 Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.697 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.06E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1583
 Log Koc: 3.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.763 (BCF = 5.794)
 log Kow used: 1.90 (expkow database)

 Volatilization from Water:
 Henry LC: 1.43E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 501.4 hours (20.89 days)
 Half-Life from Model Lake : 5572 hours (232.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.24 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.07 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.546 9.39 1000 
 Water 33 900 1000 
 Soil 66.3 1.8e+003 1000 
 Sediment 0.114 8.1e+003 0 
 Persistence Time: 771 hr

Click to predict properties on the Chemicalize site

Phentermine C10H15N structure – Flashcards

Experimental Melting Point:

Therapeutical Effect:

Compound Source:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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