ChemSpider 2D Image | 5-Methyl-2-(~2~H_1_)methyl(3-~2~H_1_)-1,4-hexadiene | C8H12D2

5-Methyl-2-(2H1)methyl(3-2H1)-1,4-hexadiene

  • Molecular FormulaC8H12D2
  • Average mass112.209 Da
  • Monoisotopic mass112.122101 Da
  • ChemSpider ID8877142

  • Non-standard isotope - Non-standard isotope

More details:

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

1,4-Hexadiene-3-d, 5-methyl-2-(methyl-d)- [ACD/Index Name]
5-Methyl-2-(2H1)methyl(3-2H1)-1,4-hexadien [German] [ACD/IUPAC Name]
5-Methyl-2-(2H1)methyl(3-2H1)-1,4-hexadiene [ACD/IUPAC Name]
5-Méthyl-2-(2H1)méthyl(3-2H1)-1,4-hexadiène [French] [ACD/IUPAC 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: 119.0±10.0 °C at 760 mmHg
Vapour Pressure: 19.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.2±0.8 kJ/mol
Flash Point: 12.9±13.8 °C
Index of Refraction: 1.431
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.75
ACD/KOC (pH 5.5): 2722.82
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 441.75
ACD/KOC (pH 7.4): 2722.82
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 21.1±3.0 dyne/cm
Molar Volume: 148.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.38
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-001  atm-m3/mole
   Group Method:   2.56E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.275E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  1.301  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.4794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4028
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2456
     BioHC Half-Life (days)     :   1.7604

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.23E+003 Pa (24.2 mm Hg)
  Log Koa (Koawin est  ): 2.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-010 
       Octanol/air (Koa) model:  1.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-008 
       Mackay model           :  7.44E-008 
       Octanol/air (Koa) model:  1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6420 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356
      Log Koc:  2.551 

 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 = 2.404 (BCF = 253.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.074  hours
    Half-Life from Model Lake :      99.73  hours   (4.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.14  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    18.16  percent
    Total to Air:               80.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.518           0.465        1000       
   Water     60.4            360          1000       
   Soil      30.9            720          1000       
   Sediment  8.21            3.24e+003    0          
     Persistence Time: 102 hr

Click to predict properties on the Chemicalize site


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