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Search term: 9979768 (Found by CSID)
ChemSpider 2D Image | (2E,4E,6E)-5-Ethyl-3-methyl-2,4,6-nonatriene | C12H20

(2E,4E,6E)-5-Ethyl-3-methyl-2,4,6-nonatriene

  • Molecular FormulaC12H20
  • Average mass164.287 Da
  • Monoisotopic mass164.156494 Da
  • ChemSpider ID9979768

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E)-5-Ethyl-3-methyl-2,4,6-nonatrien [German] [ACD/IUPAC Name]
(2E,4E,6E)-5-Ethyl-3-methyl-2,4,6-nonatriene [ACD/IUPAC Name]
(2E,4E,6E)-5-Éthyl-3-méthyl-2,4,6-nonatriène [French] [ACD/IUPAC Name]
2,4,6-Nonatriene, 5-ethyl-3-methyl-, (2E,4E,6E)- [ACD/Index Name]
5-Ethyl-3-methyl-2E,4E,6E-nonatriene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 226.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.4±0.8 kJ/mol
Flash Point: 78.6±13.0 °C
Index of Refraction: 1.467
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2072.83
ACD/KOC (pH 5.5): 8233.66
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2072.83
ACD/KOC (pH 7.4): 8233.66
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 207.1±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.276  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2565
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E+000  atm-m3/mole
   Group Method:   6.43E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.326E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  1.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.9255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3486
   Biowin6 (MITI Non-Linear Model):   0.2375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0420
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2085
     BioHC Half-Life (days)     :   1.6162

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.1 Pa (0.256 mm Hg)
  Log Koa (Koawin est  ): 4.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-008 
       Octanol/air (Koa) model:  2.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-006 
       Mackay model           :  7.03E-006 
       Octanol/air (Koa) model:  2.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.8396 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 Min
   Fraction sorbed to airborne particulates (phi): 5.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4737
      Log Koc:  3.676 

 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 = 3.691 (BCF = 4904)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0643 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.32  hours
    Half-Life from Model Lake :      121.9  hours   (5.078 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.95  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    67.29  percent
    Total to Air:               29.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0417          0.41         1000       
   Water     8.83            360          1000       
   Soil      50.9            720          1000       
   Sediment  40.2            3.24e+003    0          
     Persistence Time: 645 hr

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