Phenyl chloro(oxo)acetate C8H5ClO3 structure

C8H5ClO3 structure
Molecular Formula C8H5ClO3
Average mass 184.577 Da
Density 1.4±0.1 g/cm3
Boiling Point 234.8±13.0 °C at 760 mmHg
Flash Point 99.5±18.8 °C
Molar Refractivity 42.5±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 45.6±3.0 dyne/cm
Molar Volume 135.6±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 234.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 99.5±18.8 °C
Index of Refraction: 1.539
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.46
ACD/KOC (pH 5.5): 382.44
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.46
ACD/KOC (pH 7.4): 382.44
Polar Surface Area: 43 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 135.6±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) = 0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 259.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0101 (Modified Grain method)
 Subcooled liquid VP: 0.0159 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): 5.001e+004
 log Kow used: 0.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.46E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.905E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.02 (KowWin est)
 Log Kaw used: -3.849 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.869
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9619
 Biowin2 (Non-Linear Model) : 0.9981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9535 (weeks )
 Biowin4 (Primary Survey Model) : 3.8153 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5478
 Biowin6 (MITI Non-Linear Model): 0.5607
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7490
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.12 Pa (0.0159 mm Hg)
 Log Koa (Koawin est ): 3.869
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.42E-006 
 Octanol/air (Koa) model: 1.82E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.11E-005 
 Mackay model : 0.000113 
 Octanol/air (Koa) model: 1.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.0109 E-12 cm3/molecule-sec
 Half-Life = 5.319 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 63.827 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.22E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 17.92
 Log Koc: 1.253 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.02 (estimated)

 Volatilization from Water:
 Henry LC: 3.46E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 231.3 hours (9.637 days)
 Half-Life from Model Lake : 2637 hours (109.9 days)

 Removal In Wastewater Treatment:
 Total removal: 2.04 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.15 128 1000 
 Water 45.2 360 1000 
 Soil 48.5 720 1000 
 Sediment 0.0835 3.24e+003 0 
 Persistence Time: 365 hr




 

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