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nordoxepin C18H19NO structure – Flashcards

Flashcard maker : Jacoby Flores

Contents

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

Molecular Formula	C₁₈H₁₉NO
Average mass	265.350 Da
Density	1.1±0.1 g/cm³
Boiling Point	420.8±44.0 °C at 760 mmHg
Flash Point	174.5±17.9 °C
Molar Refractivity	83.8±0.3 cm³
Polarizability	33.2±0.5 10^-24cm³
Surface Tension	48.5±3.0 dyne/cm
Molar Volume	233.9±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

2304 (estimated with error: 89) NIST Spectra mainlib_248881, replib_125775, replib_247200

Retention Index (Normal Alkane):

2228.9 (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: 1225565; 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

2222.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 1225565; 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

2204 (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: 185 C; End T: 270 C; CAS no: 1225565; 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.) NIST Spectra nist ri

2236.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 1225565; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri

Retention Index (Linear):

2242 (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: 1225565; 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

2219 (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: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 1225565; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 1225565; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) 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:	420.8±44.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	67.5±3.0 kJ/mol
Flash Point:	174.5±17.9 °C
Index of Refraction:	1.635
Molar Refractivity:	83.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	4.59
ACD/LogD (pH 5.5):	1.27
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	4.57
ACD/LogD (pH 7.4):	1.86
ACD/BCF (pH 7.4):	3.84
ACD/KOC (pH 7.4):	17.84
Polar Surface Area:	21 Å²
Polarizability:	33.2±0.5 10^-24cm³
Surface Tension:	48.5±3.0 dyne/cm
Molar Volume:	233.9±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) = 3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 383.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.63E-006 (Modified Grain method)
 Subcooled liquid VP: 2.08E-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): 9.076
 log Kow used: 3.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.26E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.271E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.78 (KowWin est)
 Log Kaw used: -7.288 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.068
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9070
 Biowin2 (Non-Linear Model) : 0.9308
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5791 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5853 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2667
 Biowin6 (MITI Non-Linear Model): 0.0868
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3195
 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): 0.00277 Pa (2.08E-005 mm Hg)
 Log Koa (Koawin est ): 11.068
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00108 
 Octanol/air (Koa) model: 0.0287 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0376 
 Mackay model : 0.0796 
 Octanol/air (Koa) model: 0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 193.4673 E-12 cm3/molecule-sec
 Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.663 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec
 Half-Life = 0.007 Days (at 7E11 mol/cm3)
 Half-Life = 10.075 Min
 Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.885E+004
 Log Koc: 4.995 

 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 = 2.211 (BCF = 162.4)
 log Kow used: 3.78 (estimated)

 Volatilization from Water:
 Henry LC: 1.26E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.569E+005 hours (3.154E+004 days)
 Half-Life from Model Lake : 8.258E+006 hours (3.441E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 21.12 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 20.87 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 0.00394 0.149 1000 
 Water 15 900 1000 
 Soil 82.9 1.8e+003 1000 
 Sediment 2.11 8.1e+003 0 
 Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site

nordoxepin C18H19NO structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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