ChemSpider 2D Image | 2,3,4,5-Tetramethylheptane | C11H24

2,3,4,5-Tetramethylheptane

  • Molecular FormulaC11H24
  • Average mass156.308 Da
  • Monoisotopic mass156.187805 Da
  • ChemSpider ID3120429

More details:

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

2,3,4,5-Tetramethylheptan [German] [ACD/IUPAC Name]
2,3,4,5-Tetramethylheptane [ACD/IUPAC Name]
2,3,4,5-Tétraméthylheptane [French] [ACD/IUPAC Name]
Heptane, 2,3,4,5-tetramethyl- [ACD/Index Name]
61868-53-9 [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: 181.6±7.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.1±0.8 kJ/mol
Flash Point: 57.5±11.7 °C
Index of Refraction: 1.414
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8063.63
ACD/KOC (pH 5.5): 21771.33
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8063.63
ACD/KOC (pH 7.4): 21771.33
Polar Surface Area: 0 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 211.6±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4583
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23078 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:   1.99E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.757E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  2.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.991
      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)    :   0.0963
   Biowin6 (MITI Non-Linear Model):   0.1371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2788
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1388
     BioHC Half-Life (days)     :  13.7662

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.31E+003 Pa (9.82 mm Hg)
  Log Koa (Koawin est  ): 2.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-009 
       Octanol/air (Koa) model:  2.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.28E-008 
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  1.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3438 E-12 cm3/molecule-sec
      Half-Life =     0.802 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1920
      Log Koc:  3.283 

 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 = 3.496 (BCF = 3134)
       log Kow used: 5.45 (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:        0.16  percent
    Total sludge adsorption:    55.06  percent
    Total to Air:               44.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.05            19.2         1000       
   Water     21.4            360          1000       
   Soil      11              720          1000       
   Sediment  61.6            3.24e+003    0          
     Persistence Time: 273 hr

Click to predict properties on the Chemicalize site


Advertisement