3-chloro-10,11-dihydro-5h-dibenz(b,f)azepine C14H12ClN structure

C14H12ClN structure
Molecular Formula C14H12ClN
Average mass 229.705 Da
Density 1.2±0.1 g/cm3
Boiling Point 347.1±42.0 °C at 760 mmHg
Flash Point 163.7±27.9 °C
Molar Refractivity 66.7±0.3 cm3
Polarizability 26.4±0.5 10-24cm3
Surface Tension 44.5±3.0 dyne/cm
Molar Volume 191.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.7±27.9 °C
Index of Refraction: 1.612
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1573.92
ACD/KOC (pH 5.5): 6760.79
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1573.92
ACD/KOC (pH 7.4): 6760.80
Polar Surface Area: 12 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 191.8±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) = 4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 342.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 120.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.27E-005 (Modified Grain method)
 Subcooled liquid VP: 0.0002 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): 4.299
 log Kow used: 4.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.616 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.20E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.596E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.51 (KowWin est)
 Log Kaw used: -3.883 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.393
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3477
 Biowin2 (Non-Linear Model) : 0.0312
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3086 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2388 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1124
 Biowin6 (MITI Non-Linear Model): 0.0050
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3005
 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): 0.0267 Pa (0.0002 mm Hg)
 Log Koa (Koawin est ): 8.393
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000112 
 Octanol/air (Koa) model: 6.07E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00405 
 Mackay model : 0.00892 
 Octanol/air (Koa) model: 0.00483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 130.7813 E-12 cm3/molecule-sec
 Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.981 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.253330 E-17 cm3/molecule-sec
 Half-Life = 0.914 Days (at 7E11 mol/cm3)
 Half-Life = 21.945 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00648 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4642
 Log Koc: 3.667 

 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 = 2.773 (BCF = 592.5)
 log Kow used: 4.51 (estimated)

 Volatilization from Water:
 Henry LC: 3.2E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 278.8 hours (11.62 days)
 Half-Life from Model Lake : 3169 hours (132 days)

 Removal In Wastewater Treatment:
 Total removal: 56.60 percent
 Total biodegradation: 0.53 percent
 Total sludge adsorption: 56.00 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0725 1.8 1000 
 Water 15.1 900 1000 
 Soil 73.3 1.8e+003 1000 
 Sediment 11.6 8.1e+003 0 
 Persistence Time: 1.18e+003 hr


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