(10E)-10-Icosene C20H40 structure

C20H40 structure
Molecular Formula C20H40
Average mass 280.532 Da
Density 0.8±0.1 g/cm3
Boiling Point 354.3±9.0 °C at 760 mmHg
Flash Point 174.2±9.7 °C
Molar Refractivity 94.8±0.3 cm3
Polarizability 37.6±0.5 10-24cm3
Surface Tension 28.7±3.0 dyne/cm
Molar Volume 352.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 354.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.6±0.8 kJ/mol
Flash Point: 174.2±9.7 °C
Index of Refraction: 1.451
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 10.86
ACD/LogD (pH 5.5): 10.16
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8010583.00
ACD/LogD (pH 7.4): 10.16
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8010583.00
Polar Surface Area: 0 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 352.3±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) = 9.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 337.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 48.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000315 (Modified Grain method)
 Subcooled liquid VP: 0.000519 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.475e-005
 log Kow used: 9.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.5985e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.24E+001 atm-m3/mole
 Group Method: 5.60E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.883E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.95 (KowWin est)
 Log Kaw used: 2.962 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.988
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8308
 Biowin2 (Non-Linear Model) : 0.9378
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1759 (weeks )
 Biowin4 (Primary Survey Model) : 3.9811 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6814
 Biowin6 (MITI Non-Linear Model): 0.8013
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3103
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3451
 BioHC Half-Life (days) : 22.1382

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0692 Pa (0.000519 mm Hg)
 Log Koa (Koawin est ): 6.988
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.34E-005 
 Octanol/air (Koa) model: 2.39E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00156 
 Mackay model : 0.00346 
 Octanol/air (Koa) model: 0.000191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 78.2864 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 85.8864 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.494 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.852E+005
 Log Koc: 5.895 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 9.95 (estimated)

 Volatilization from Water:
 Henry LC: 22.4 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.709 hours
 Half-Life from Model Lake : 159.1 hours (6.629 days)

 Removal In Wastewater Treatment:
 Total removal: 94.30 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 91.77 percent
 Total to Air: 1.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0491 1.29 1000 
 Water 3.75 360 1000 
 Soil 27.9 720 1000 
 Sediment 68.3 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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