1-Phenyl-3-chloro-1-propene C9H9Cl structure

C9H9Cl structure
Molecular Formula C9H9Cl
Average mass 152.621 Da
Density 1.1±0.1 g/cm3
Boiling Point 239.6±9.0 °C at 760 mmHg
Flash Point 79.4±0.0 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 36.6±3.0 dyne/cm
Molar Volume 141.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 239.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.577
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.92
ACD/KOC (pH 5.5): 1345.01
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.92
ACD/KOC (pH 7.4): 1345.01
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 141.8±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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 229.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0808 (Mean VP of Antoine & Grain methods)
MP (exp database): -19 deg C
BP (exp database): 108 @ 12 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 67.14
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.724 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.53E-003 atm-m3/mole
Group Method: 1.62E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.417E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -1.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.764
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6916
Biowin2 (Non-Linear Model) : 0.6873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7107 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5318 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3621
Biowin6 (MITI Non-Linear Model): 0.1927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4414
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): 10.2 Pa (0.0762 mm Hg)
Log Koa (Koawin est ): 4.764
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.95E-007 
Octanol/air (Koa) model: 1.43E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.07E-005 
Mackay model : 2.36E-005 
Octanol/air (Koa) model: 1.14E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.0521 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 50.8281 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.945000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.890000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.213 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 14.552 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 1.71E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1761
Log Koc: 3.246 
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 = 2.042 (BCF = 110.2)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.725 hours
Half-Life from Model Lake : 166 hours (6.919 days)
Removal In Wastewater Treatment:
Total removal: 20.37 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 13.79 percent
Total to Air: 6.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.32 4.77 1000 
Water 13 900 1000 
Soil 85.6 1.8e+003 1000 
Sediment 1.08 8.1e+003 0 
Persistence Time: 946 hr

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