ChemSpider 2D Image | 2,2,4,4,6-Pentamethylheptane | C12H26

2,2,4,4,6-Pentamethylheptane

  • Molecular FormulaC12H26
  • Average mass170.335 Da
  • Monoisotopic mass170.203445 Da
  • ChemSpider ID101113

More details:

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

2,2,4,4,6-Pentamethylheptan [German] [ACD/IUPAC Name]
2,2,4,4,6-Pentamethylheptane [ACD/IUPAC Name]
2,2,4,4,6-Pentaméthylheptane [French] [ACD/IUPAC Name]
263-451-4 [EINECS]
62199-62-6 [RN]
Heptane, 2,2,4,4,6-pentamethyl- [ACD/Index Name]
6325-54-8 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 186.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.5±0.8 kJ/mol
Flash Point: 63.2±11.7 °C
Index of Refraction: 1.421
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: 6.22
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16082.70
ACD/KOC (pH 5.5): 35686.12
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16082.70
ACD/KOC (pH 7.4): 35686.12
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 227.1±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1508
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E+000  atm-m3/mole
   Group Method:   2.34E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.134E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2986
   Biowin2 (Non-Linear Model)     :   0.0543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3916
   Biowin6 (MITI Non-Linear Model):   0.3321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5033
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5844
     BioHC Half-Life (days)     :  38.4070

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  587 Pa (4.4 mm Hg)
  Log Koa (Koawin est  ): 3.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-009 
       Octanol/air (Koa) model:  5.6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-007 
       Mackay model           :  4.09E-007 
       Octanol/air (Koa) model:  4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3833 E-12 cm3/molecule-sec
      Half-Life =     1.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2228
      Log Koc:  3.348 

 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 = 3.873 (BCF = 7464)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.35 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.332  hours
    Half-Life from Model Lake :        124  hours   (5.165 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.96  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    58.38  percent
    Total to Air:               41.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            40.2         1000       
   Water     6.29            900          1000       
   Soil      6.28            1.8e+003     1000       
   Sediment  84.9            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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