3-phenyl-1-cyclohexene C12H14 structure

C12H14 structure
Molecular Formula C12H14
Average mass 158.240 Da
Density 1.0±0.1 g/cm3
Boiling Point 239.7±20.0 °C at 760 mmHg
Flash Point 93.2±10.3 °C
Molar Refractivity 51.7±0.3 cm3
Polarizability 20.5±0.5 10-24cm3
Surface Tension 37.3±3.0 dyne/cm
Molar Volume 163.9±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.7±0.8 kJ/mol
Flash Point: 93.2±10.3 °C
Index of Refraction: 1.544
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 911.12
ACD/KOC (pH 5.5): 4571.57
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 911.12
ACD/KOC (pH 7.4): 4571.57
Polar Surface Area: 0 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 163.9±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) = 4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 240.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 6.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.046 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.303
 log Kow used: 4.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.5289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.51E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.154E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.59 (KowWin est)
 Log Kaw used: -0.410 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.000
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8550
 Biowin2 (Non-Linear Model) : 0.9584
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7966 (weeks )
 Biowin4 (Primary Survey Model) : 3.5558 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3443
 Biowin6 (MITI Non-Linear Model): 0.3982
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0113
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4738
 BioHC Half-Life (days) : 29.7741

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.88 Pa (0.0441 mm Hg)
 Log Koa (Koawin est ): 5.000
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.1E-007 
 Octanol/air (Koa) model: 2.45E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.84E-005 
 Mackay model : 4.08E-005 
 Octanol/air (Koa) model: 1.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 67.3871 E-12 cm3/molecule-sec
 Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.905 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6250
 Log Koc: 3.796 

 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 = 2.838 (BCF = 688.8)
 log Kow used: 4.59 (estimated)

 Volatilization from Water:
 Henry LC: 0.00951 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.361 hours
 Half-Life from Model Lake : 120.3 hours (5.014 days)

 Removal In Wastewater Treatment:
 Total removal: 86.93 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 44.21 percent
 Total to Air: 42.46 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.182 1.01 1000 
 Water 15.3 360 1000 
 Soil 77.5 720 1000 
 Sediment 7.12 3.24e+003 0 
 Persistence Time: 404 hr




 

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