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

Click to predict properties on the Chemicalize site

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