2-Methyl-3-phenylpropanoyl chloride C10H11ClO structure

C10H11ClO structure
Molecular Formula C10H11ClO
Average mass 182.647 Da
Density 1.1±0.1 g/cm3
Boiling Point 254.6±19.0 °C at 760 mmHg
Flash Point 110.7±14.6 °C
Molar Refractivity 49.9±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 36.8±3.0 dyne/cm
Molar Volume 164.1±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 254.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 110.7±14.6 °C
Index of Refraction: 1.520
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.61
ACD/KOC (pH 5.5): 1036.57
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.61
ACD/KOC (pH 7.4): 1036.57
Polar Surface Area: 17 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 164.1±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) = 2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 245.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 24.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 788.1
 log Kow used: 2.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 472.31 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 : 9.46E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.14 (KowWin est)
 Log Kaw used: -2.413 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.553
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8434
 Biowin2 (Non-Linear Model) : 0.9422
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7427 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5206 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1039
 Biowin6 (MITI Non-Linear Model): 0.0869
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2099
 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): 4.57 Pa (0.0343 mm Hg)
 Log Koa (Koawin est ): 4.553
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.56E-007 
 Octanol/air (Koa) model: 8.77E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.37E-005 
 Mackay model : 5.25E-005 
 Octanol/air (Koa) model: 7.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.1779 E-12 cm3/molecule-sec
 Half-Life = 1.165 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.985 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.81E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 284.1
 Log Koc: 2.453 

 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 = 0.951 (BCF = 8.937)
 log Kow used: 2.14 (estimated)

 Volatilization from Water:
 Henry LC: 9.46E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.743 hours
 Half-Life from Model Lake : 219.6 hours (9.151 days)

 Removal In Wastewater Treatment:
 Total removal: 6.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.22 percent
 Total to Air: 4.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.65 28 1000 
 Water 27.2 900 1000 
 Soil 70 1.8e+003 1000 
 Sediment 0.126 8.1e+003 0 
 Persistence Time: 598 hr




 

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