1-Penten-1-ylbenzene C11H14 structure

C11H14 structure
Molecular Formula C11H14
Average mass 146.229 Da
Density 0.9±0.1 g/cm3
Boiling Point 215.3±7.0 °C at 760 mmHg
Flash Point 77.1±6.7 °C
Molar Refractivity 51.4±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 32.4±3.0 dyne/cm
Molar Volume 163.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 215.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.3±0.8 kJ/mol
Flash Point: 77.1±6.7 °C
Index of Refraction: 1.542
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 846.91
ACD/KOC (pH 5.5): 4338.56
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 846.91
ACD/KOC (pH 7.4): 4338.56
Polar Surface Area: 0 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 163.4±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) = 4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 216.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): -12.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.153 (Mean VP of Antoine & Grain methods)
 BP (exp database): 217 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 17.1
 log Kow used: 4.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.762 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.63E-003 atm-m3/mole
 Group Method: 6.58E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.722E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.29 (KowWin est)
 Log Kaw used: -0.506 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.796
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9144
 Biowin2 (Non-Linear Model) : 0.9898
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1964 (weeks )
 Biowin4 (Primary Survey Model) : 3.9107 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4298
 Biowin6 (MITI Non-Linear Model): 0.4601
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0847
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6384
 BioHC Half-Life (days) : 4.3488

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 18.9 Pa (0.142 mm Hg)
 Log Koa (Koawin est ): 4.796
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58E-007 
 Octanol/air (Koa) model: 1.53E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.72E-006 
 Mackay model : 1.27E-005 
 Octanol/air (Koa) model: 1.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 60.6981 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 68.2981 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3249
 Log Koc: 3.512 

 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 = 2.603 (BCF = 400.9)
 log Kow used: 4.29 (estimated)

 Volatilization from Water:
 Henry LC: 0.00658 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.342 hours
 Half-Life from Model Lake : 116 hours (4.835 days)

 Removal In Wastewater Treatment:
 Total removal: 80.20 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 32.62 percent
 Total to Air: 47.37 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.398 2.06 1000 
 Water 16.4 360 1000 
 Soil 79.3 720 1000 
 Sediment 3.93 3.24e+003 0 
 Persistence Time: 381 hr




 

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