ChemSpider 2D Image | 2,3,6-Trimethyloctane | C11H24

2,3,6-Trimethyloctane

  • Molecular FormulaC11H24
  • Average mass156.308 Da
  • Monoisotopic mass156.187805 Da
  • ChemSpider ID100799

More details:

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

2,3,6-Trimethyloctan [German] [ACD/IUPAC Name]
2,3,6-Trimethyloctane [ACD/IUPAC Name]
2,3,6-Triméthyloctane [French] [ACD/IUPAC Name]
Octane, 2,3,6-trimethyl- [ACD/Index Name]
62016-33-5 [RN]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 180.3±7.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.9±0.8 kJ/mol
Flash Point: 56.8±11.7 °C
Index of Refraction: 1.415
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10360.24
ACD/KOC (pH 5.5): 26049.00
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10360.24
ACD/KOC (pH 7.4): 26049.00
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 211.2±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3966
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E+000  atm-m3/mole
   Group Method:   1.65E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.044E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  2.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6731
   Biowin2 (Non-Linear Model)     :   0.6876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2454
   Biowin6 (MITI Non-Linear Model):   0.2889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0186
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0775
     BioHC Half-Life (days)     :  11.9540

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  720 Pa (5.4 mm Hg)
  Log Koa (Koawin est  ): 3.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-009 
       Octanol/air (Koa) model:  2.82E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-007 
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  2.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0676 E-12 cm3/molecule-sec
      Half-Life =     0.819 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2098
      Log Koc:  3.322 

 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 = 3.553 (BCF = 3570)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.04 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.276  hours
    Half-Life from Model Lake :      118.8  hours   (4.948 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.97  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    55.75  percent
    Total to Air:               44.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.53            19.6         1000       
   Water     19.3            360          1000       
   Soil      11.5            720          1000       
   Sediment  63.6            3.24e+003    0          
     Persistence Time: 300 hr

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