ChemSpider 2D Image | 2-(~2~H_3_)Methyl(~2~H_11_)pentane | C6D14


  • Molecular FormulaC6D14
  • Average mass100.262 Da
  • Monoisotopic mass100.197426 Da
  • ChemSpider ID17341092
  • Non-standard isotope - Non-standard isotope

More details:

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

2-(2H3)Methyl(2H11)pentan [German] [ACD/IUPAC Name]
2-(2H3)Methyl(2H11)pentane [ACD/IUPAC Name]
2-(2H3)Méthyl(2H11)pentane [French] [ACD/IUPAC Name]
Pentane-1,1,1,2,3,3,4,4,5,5,5-d11, 2-(methyl-d3)- [ACD/Index Name]
284487-65-6 [RN]
isohexane [Wiki]

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


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

Density: 0.7±0.1 g/cm3
Boiling Point: 59.6±3.0 °C at 760 mmHg
Vapour Pressure: 212.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.8±0.0 kJ/mol
Flash Point: -23.3±0.0 °C
Index of Refraction: 1.382
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.77
ACD/KOC (pH 5.5): 1151.65
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.77
ACD/KOC (pH 7.4): 1151.65
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 19.3±3.0 dyne/cm
Molar Volume: 128.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  208  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -153.7 deg C
    BP  (exp database):  60.2 deg C
    VP  (exp database):  2.11E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  66.35
       log Kow used: 3.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  14 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.09 mg/L
    Wat Sol (Exper. database match) =  14.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E+000  atm-m3/mole
   Group Method:   2.03E+000  atm-m3/mole
   Exper Database: 1.71E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.555E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  1.845  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.8563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0087  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5052
   Biowin6 (MITI Non-Linear Model):   0.7017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6229
     BioHC Half-Life (days)     :   4.1967

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.81E+004 Pa (211 mm Hg)
  Log Koa (Koawin est  ): 1.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-010 
       Octanol/air (Koa) model:  5.69E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-009 
       Mackay model           :  8.53E-009 
       Octanol/air (Koa) model:  4.55E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4499 E-12 cm3/molecule-sec
      Half-Life =     1.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.775 (BCF = 59.59)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.71 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9476  hours   (56.86 min)
    Half-Life from Model Lake :      88.18  hours   (3.674 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.85  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.85  percent
    Total to Air:               95.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.6            45.8         1000       
   Water     63.3            360          1000       
   Soil      1.49            720          1000       
   Sediment  1.58            3.24e+003    0          
     Persistence Time: 97 hr


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