4,4′-(1,2-Ethenediyl)dicyclohexene C14H20 structure

C14H20 structure
Molecular Formula C14H20
Average mass 188.309 Da
Density 1.0±0.1 g/cm3
Boiling Point 271.4±35.0 °C at 760 mmHg
Flash Point 102.4±20.8 °C
Molar Refractivity 65.4±0.3 cm3
Polarizability 25.9±0.5 10-24cm3
Surface Tension 43.5±3.0 dyne/cm
Molar Volume 183.1±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 271.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.9±0.8 kJ/mol
Flash Point: 102.4±20.8 °C
Index of Refraction: 1.633
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2524.88
ACD/KOC (pH 5.5): 9482.44
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2524.88
ACD/KOC (pH 7.4): 9482.44
Polar Surface Area: 0 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 183.1±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) = 6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 268.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 14.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0172 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.07382
 log Kow used: 6.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.88E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.773E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.20 (KowWin est)
 Log Kaw used: 1.200 (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) : 0.6579
 Biowin2 (Non-Linear Model) : 0.5829
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7830 (weeks )
 Biowin4 (Primary Survey Model) : 3.5760 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3323
 Biowin6 (MITI Non-Linear Model): 0.1709
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2462
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0370
 BioHC Half-Life (days) : 10.8889

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.33 Pa (0.0175 mm Hg)
 Log Koa (Koawin est ): 5.000
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-006 
 Octanol/air (Koa) model: 2.45E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.64E-005 
 Mackay model : 0.000103 
 Octanol/air (Koa) model: 1.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 182.4914 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 190.0914 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 0.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 0.675 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 53.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 0.519 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.083E+004
 Log Koc: 4.319 

 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 = 4.074 (BCF = 1.186e+004)
 log Kow used: 6.20 (estimated)

 Volatilization from Water:
 Henry LC: 0.388 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.402 hours
 Half-Life from Model Lake : 130.4 hours (5.432 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.68 percent
 Total biodegradation: 0.28 percent
 Total sludge adsorption: 65.08 percent
 Total to Air: 33.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0272 0.379 1000 
 Water 6.13 360 1000 
 Soil 36.5 720 1000 
 Sediment 57.4 3.24e+003 0 
 Persistence Time: 859 hr




 

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