Phenylacetyl chloride C8H7ClO structure

C8H7ClO structure
Molecular Formula C8H7ClO
Average mass 154.594 Da
Density 1.2±0.1 g/cm3
Boiling Point 218.7±19.0 °C at 760 mmHg
Flash Point 102.8±0.0 °C
Molar Refractivity 40.7±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 39.3±3.0 dyne/cm
Molar Volume 130.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 218.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 102.8±0.0 °C
Index of Refraction: 1.535
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.76
ACD/KOC (pH 5.5): 441.26
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.76
ACD/KOC (pH 7.4): 441.26
Polar Surface Area: 17 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 130.8±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) = 1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 219.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.136 (Mean VP of Antoine & Grain methods)
 BP (exp database): 170 @ 250 mm Hg deg C
 VP (exp database): 1.99E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6374
 log Kow used: 1.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2828.8 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 : 5.37E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.340E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.24 (KowWin est)
 Log Kaw used: -2.658 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.898
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8567
 Biowin2 (Non-Linear Model) : 0.9604
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8047 (weeks )
 Biowin4 (Primary Survey Model) : 3.5611 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2376
 Biowin6 (MITI Non-Linear Model): 0.1883
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4553
 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): 26.5 Pa (0.199 mm Hg)
 Log Koa (Koawin est ): 3.898
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.13E-007 
 Octanol/air (Koa) model: 1.94E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.08E-006 
 Mackay model : 9.05E-006 
 Octanol/air (Koa) model: 1.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9076 E-12 cm3/molecule-sec
 Half-Life = 2.179 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.153 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.56E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.16
 Log Koc: 1.969 

 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 = 0.251 (BCF = 1.784)
 log Kow used: 1.24 (estimated)

 Volatilization from Water:
 Henry LC: 5.37E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 14.83 hours
 Half-Life from Model Lake : 266 hours (11.08 days)

 Removal In Wastewater Treatment:
 Total removal: 4.66 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 2.79 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.57 52.3 1000 
 Water 40.9 360 1000 
 Soil 52.4 720 1000 
 Sediment 0.0872 3.24e+003 0 
 Persistence Time: 310 hr




 

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