2,3,4,5-tetrahydro-1H-2-benzazepine C10H13N structure

C10H13N structure
Molecular Formula C10H13N
Average mass 147.217 Da
Density 1.0±0.1 g/cm3
Boiling Point 248.6±9.0 °C at 760 mmHg
Flash Point 107.1±14.2 °C
Molar Refractivity 46.4±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 35.5±3.0 dyne/cm
Molar Volume 150.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 248.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 107.1±14.2 °C
Index of Refraction: 1.531
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 12 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 150.0±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) = 2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0135 (Modified Grain method)
 Subcooled liquid VP: 0.0238 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): 6285
 log Kow used: 2.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6400.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.67E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.161E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.46 (KowWin est)
 Log Kaw used: -4.450 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.910
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8860
 Biowin2 (Non-Linear Model) : 0.9312
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8234 (weeks )
 Biowin4 (Primary Survey Model) : 3.6101 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2684
 Biowin6 (MITI Non-Linear Model): 0.2134
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2625
 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): 3.17 Pa (0.0238 mm Hg)
 Log Koa (Koawin est ): 6.910
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.45E-007 
 Octanol/air (Koa) model: 2E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.41E-005 
 Mackay model : 7.56E-005 
 Octanol/air (Koa) model: 0.00016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 90.8349 E-12 cm3/molecule-sec
 Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.413 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1913
 Log Koc: 3.282 

 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 = 1.195 (BCF = 15.67)
 log Kow used: 2.46 (estimated)

 Volatilization from Water:
 Henry LC: 8.67E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 820.6 hours (34.19 days)
 Half-Life from Model Lake : 9054 hours (377.2 days)

 Removal In Wastewater Treatment:
 Total removal: 3.04 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.88 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.296 2.83 1000 
 Water 27.7 360 1000 
 Soil 71.9 720 1000 
 Sediment 0.181 3.24e+003 0 
 Persistence Time: 443 hr




 

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