Benzyl chloroformate C8H7ClO2 structure

C8H7ClO2 structure
Molecular Formula C8H7ClO2
Average mass 170.593 Da
Density 1.2±0.1 g/cm3
Boiling Point 224.0±19.0 °C at 760 mmHg
Flash Point 73.5±13.6 °C
Molar Refractivity 42.4±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 41.0±3.0 dyne/cm
Molar Volume 137.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 224.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 73.5±13.6 °C
Index of Refraction: 1.531
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.36
ACD/KOC (pH 5.5): 655.06
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.36
ACD/KOC (pH 7.4): 655.06
Polar Surface Area: 26 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 137.1±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) = 1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 225.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.65 (Mean VP of Antoine & Grain methods)
 BP (exp database): 152 deg C
 VP (exp database): 3.12E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1627
 log Kow used: 1.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1031.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.90E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.036E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.84 (KowWin est)
 Log Kaw used: -2.110 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.950
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7944
 Biowin2 (Non-Linear Model) : 0.9157
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8442 (weeks )
 Biowin4 (Primary Survey Model) : 3.6065 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1900
 Biowin6 (MITI Non-Linear Model): 0.1275
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5698
 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): 0.416 Pa (0.00312 mm Hg)
 Log Koa (Koawin est ): 3.950
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.21E-006 
 Octanol/air (Koa) model: 2.19E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00026 
 Mackay model : 0.000577 
 Octanol/air (Koa) model: 1.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.3395 E-12 cm3/molecule-sec
 Half-Life = 1.687 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.246 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000419 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 171.8
 Log Koc: 2.235 

 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 = 0.720 (BCF = 5.245)
 log Kow used: 1.84 (estimated)

 Volatilization from Water:
 Henry LC: 0.00019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.358 hours
 Half-Life from Model Lake : 168 hours (6.999 days)

 Removal In Wastewater Treatment:
 Total removal: 10.41 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.89 percent
 Total to Air: 8.43 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.51 40.5 1000 
 Water 34 360 1000 
 Soil 58.4 720 1000 
 Sediment 0.103 3.24e+003 0 
 Persistence Time: 278 hr




 

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