ChemSpider 2D Image | (4E)-6-Methyl-4-nonene | C10H20

(4E)-6-Methyl-4-nonene

  • Molecular FormulaC10H20
  • Average mass140.266 Da
  • Monoisotopic mass140.156494 Da
  • ChemSpider ID9963018

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4E)-6-Methyl-4-nonen [German] [ACD/IUPAC Name]
(4E)-6-Methyl-4-nonene [ACD/IUPAC Name]
(4E)-6-Méthyl-4-nonène [French] [ACD/IUPAC Name]
4-Nonene, 6-methyl-, (4E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.7±0.1 g/cm3
Boiling Point: 163.9±7.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.4±0.8 kJ/mol
Flash Point: 42.8±9.2 °C
Index of Refraction: 1.429
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2356.19
ACD/KOC (pH 5.5): 9024.51
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2356.19
ACD/KOC (pH 7.4): 9024.51
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 187.6±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.398
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.700E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  1.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.9459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9144  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.5522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0707
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7424
     BioHC Half-Life (days)     :   5.5263

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  435 Pa (3.26 mm Hg)
  Log Koa (Koawin est  ): 3.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-009 
       Octanol/air (Koa) model:  4.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-007 
       Mackay model           :  5.52E-007 
       Octanol/air (Koa) model:  3.34E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1476 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  71.7476 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.789 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): 4.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1514
      Log Koc:  3.180 

 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 = 3.122 (BCF = 1325)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.31 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.5  hours   (4.687 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.86  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    47.11  percent
    Total to Air:               52.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.858           1.38         1000       
   Water     34.7            360          1000       
   Soil      28              720          1000       
   Sediment  36.4            3.24e+003    0          
     Persistence Time: 174 hr

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