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dimetindene C20H24N2 structure – Flashcards

Flashcard maker : William Hopper

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₂₀H₂₄N₂
Average mass	292.418 Da
Density	1.1±0.1 g/cm³
Boiling Point	416.3±45.0 °C at 760 mmHg
Flash Point	205.6±28.7 °C
Molar Refractivity	92.2±0.3 cm³
Polarizability	36.6±0.5 10^-24cm³
Surface Tension	44.0±3.0 dyne/cm
Molar Volume	274.4±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

2257 (estimated with error: 83) NIST Spectra mainlib_116715, replib_247915, replib_246725

2290 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 5636839; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Maurer, H.; Pfleger, K., Identification and Differentiation of Alkylamine Antihistamines and Their Metabolites in Urine by Computerized Gas Chromatography-Mass Spectrometry, J. Chromatogr., 430, 1988, 31-41.) NIST Spectra nist ri

2270 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 5636839; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2280 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 5636839; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

2295 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 5636839; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

2258 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 5636839; 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

2271.8 (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: 5636839; 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

Retention Index (Linear):

2250 (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: 5636839; 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

2270 (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: 5636839; 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:	1.1±0.1 g/cm³
Boiling Point:	416.3±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	67.0±3.0 kJ/mol
Flash Point:	205.6±28.7 °C
Index of Refraction:	1.587
Molar Refractivity:	92.2±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.08
ACD/LogD (pH 5.5):	0.73
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.00
ACD/LogD (pH 7.4):	1.82
ACD/BCF (pH 7.4):	4.34
ACD/KOC (pH 7.4):	24.65
Polar Surface Area:	16 Å²
Polarizability:	36.6±0.5 10^-24cm³
Surface Tension:	44.0±3.0 dyne/cm
Molar Volume:	274.4±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) = 4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 389.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 146.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.66E-007 (Modified Grain method)
 Subcooled liquid VP: 1.48E-005 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): 154.3
 log Kow used: 4.98 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 239 mg/L (37 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46.979 mg/L
 Wat Sol (Exper. database match) = 239.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.60E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.160E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.98 (KowWin est)
 Log Kaw used: -7.832 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.812
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3578
 Biowin2 (Non-Linear Model) : 0.0208
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9343 (months )
 Biowin4 (Primary Survey Model) : 2.9820 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1758
 Biowin6 (MITI Non-Linear Model): 0.0055
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7510
 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): 0.00197 Pa (1.48E-005 mm Hg)
 Log Koa (Koawin est ): 12.812
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00152 
 Octanol/air (Koa) model: 1.59 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0521 
 Mackay model : 0.108 
 Octanol/air (Koa) model: 0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 198.5004 E-12 cm3/molecule-sec
 Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.647 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec
 Half-Life = 0.002 Days (at 7E11 mol/cm3)
 Half-Life = 2.861 Min
 Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.345E+005
 Log Koc: 5.921 

 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 = 3.135 (BCF = 1363)
 log Kow used: 4.98 (estimated)

 Volatilization from Water:
 Henry LC: 3.6E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.781E+006 hours (1.159E+005 days)
 Half-Life from Model Lake : 3.034E+007 hours (1.264E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 77.06 percent
 Total biodegradation: 0.67 percent
 Total sludge adsorption: 76.38 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00061 0.046 1000 
 Water 7.96 1.44e+003 1000 
 Soil 68.8 2.88e+003 1000 
 Sediment 23.2 1.3e+004 0 
 Persistence Time: 2.55e+003 hr

Click to predict properties on the Chemicalize site

dimetindene C20H24N2 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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