Propyl carbonochloridate C4H7ClO2 structure

C4H7ClO2 structure
Molecular Formula C4H7ClO2
Average mass 122.550 Da
Density 1.1±0.1 g/cm3
Boiling Point 116.2±9.0 °C at 760 mmHg
Flash Point 28.9±0.0 °C
Molar Refractivity 27.2±0.3 cm3
Polarizability 10.8±0.5 10-24cm3
Surface Tension 29.2±3.0 dyne/cm
Molar Volume 109.4±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 116.2±9.0 °C at 760 mmHg
Vapour Pressure: 18.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 28.9±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.83
ACD/KOC (pH 5.5): 262.56
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.83
ACD/KOC (pH 7.4): 262.56
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 109.4±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) = 1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 114.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): -56.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 19.3 (Mean VP of Antoine & Grain methods)
 BP (exp database): 115.2 deg C
 VP (exp database): 2.00E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.089e+004
 log Kow used: 1.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17013 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 : 4.15E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.858E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (KowWin est)
 Log Kaw used: -0.770 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.890
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6892
 Biowin2 (Non-Linear Model) : 0.7805
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9283 (weeks )
 Biowin4 (Primary Survey Model) : 3.6709 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4468
 Biowin6 (MITI Non-Linear Model): 0.4666
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8085
 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): 2.67E+003 Pa (20 mm Hg)
 Log Koa (Koawin est ): 1.890
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-009 
 Octanol/air (Koa) model: 1.91E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.06E-008 
 Mackay model : 9E-008 
 Octanol/air (Koa) model: 1.52E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.1542 E-12 cm3/molecule-sec
 Half-Life = 3.391 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 40.692 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.53
 Log Koc: 1.162 

 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 = 0.161 (BCF = 1.449)
 log Kow used: 1.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.00415 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.286 hours
 Half-Life from Model Lake : 106.9 hours (4.452 days)

 Removal In Wastewater Treatment:
 Total removal: 62.54 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 0.86 percent
 Total to Air: 61.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 37.3 81.4 1000 
 Water 55.1 360 1000 
 Soil 7.53 720 1000 
 Sediment 0.113 3.24e+003 0 
 Persistence Time: 116 hr




 

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