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(2E)-3,7,11,15-Tetramethyl-2-hexadecene C20H40 structure

Flashcard maker : Alice Rees

Molecular Formula C20H40
Average mass 280.532 Da
Density 0.8±0.1 g/cm3
Boiling Point 342.4±9.0 °C at 760 mmHg
Flash Point 116.7±15.3 °C
Molar Refractivity 94.5±0.3 cm3
Polarizability 37.5±0.5 10-24cm3
Surface Tension 26.8±3.0 dyne/cm
Molar Volume 353.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1802 (estimated with error: 39) NIST Spectra mainlib_67754

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

Density: 0.8±0.1 g/cm3
Boiling Point: 342.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.3±0.8 kJ/mol
Flash Point: 116.7±15.3 °C
Index of Refraction: 1.448
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 10.33
ACD/LogD (pH 5.5): 8.70
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1280789.25
ACD/LogD (pH 7.4): 8.70
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1280789.25
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 353.2±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) = 9.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 310.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 22.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0021 (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.037e-005
 log Kow used: 9.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.8778e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.64E+001 atm-m3/mole
 Group Method: 8.48E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.805E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.78 (KowWin est)
 Log Kaw used: 3.033 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.747
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6140
 Biowin2 (Non-Linear Model) : 0.2739
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5792 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4430 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1789
 Biowin6 (MITI Non-Linear Model): 0.1345
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0215
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3724
 BioHC Half-Life (days) : 23.5723

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.28 Pa (0.0021 mm Hg)
 Log Koa (Koawin est ): 6.747
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-005 
 Octanol/air (Koa) model: 1.37E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000387 
 Mackay model : 0.000856 
 Octanol/air (Koa) model: 0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 108.5506 E-12 cm3/molecule-sec
 Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.182 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.457E+005
 Log Koc: 5.649 

 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: 9.78 (estimated)

 Volatilization from Water:
 Henry LC: 26.4 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: 94.48 percent
 Total biodegradation: 0.73 percent
 Total sludge adsorption: 90.75 percent
 Total to Air: 3.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00782 0.503 1000 
 Water 1.91 900 1000 
 Soil 27.9 1.8e+003 1000 
 Sediment 70.2 8.1e+003 0 
 Persistence Time: 3.09e+003 hr




 

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