ChemSpider 2D Image | MFCD00009408 | C7H16


  • Molecular FormulaC7H16
  • Average mass100.202 Da
  • Monoisotopic mass100.125198 Da
  • ChemSpider ID11023

More details:

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

274-273-1 [EINECS]
3-Methylhexan [German] [ACD/IUPAC Name]
3-Methylhexane [ACD/IUPAC Name]
3-Méthylhexane [French] [ACD/IUPAC Name]
3-metil-hexano [Portuguese]
589-34-4 [RN]
70024-92-9 [RN]
Hexane, 3-methyl- [ACD/Index Name]

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

1718739 [DBID]
66M56682SH [DBID]
67370_FLUKA [DBID]
NSC 73937 [DBID]
NSC73937 [DBID]

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

    Density: 0.7±0.1 g/cm3
    Boiling Point: 90.7±7.0 °C at 760 mmHg
    Vapour Pressure: 62.9±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 30.9±0.0 kJ/mol
    Flash Point: -3.9±0.0 °C
    Index of Refraction: 1.392
    Molar Refractivity: 34.4±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 360.91
    ACD/KOC (pH 5.5): 2356.09
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 360.91
    ACD/KOC (pH 7.4): 2356.09
    Polar Surface Area: 0 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 20.7±3.0 dyne/cm
    Molar Volume: 144.5±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) =  3.71
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  81.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -92.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  62.2  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -119 deg C
        BP  (exp database):  91 deg C
        VP  (exp database):  6.15E+01 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  23.22
           log Kow used: 3.71 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  4.95 mg/L (25 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.4201 mg/L
        Wat Sol (Exper. database match) =  4.95
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.27E+000  atm-m3/mole
       Group Method:   2.87E+000  atm-m3/mole
       Exper Database: 1.64E+00  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.532E-001 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.71  (KowWin est)
      Log Kaw used:  1.826  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  1.884
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6998
       Biowin2 (Non-Linear Model)     :   0.8300
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9777  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5128
       Biowin6 (MITI Non-Linear Model):   0.7068
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5095
     Ready Biodegradability Prediction:   YES
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   0.6893
         BioHC Half-Life (days)     :   4.8900
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  8.2E+003 Pa (61.5 mm Hg)
      Log Koa (Koawin est  ): 1.884
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.66E-010 
           Octanol/air (Koa) model:  1.88E-011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.32E-008 
           Mackay model           :  2.93E-008 
           Octanol/air (Koa) model:  1.5E-009 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.1476 E-12 cm3/molecule-sec
          Half-Life =     1.496 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.957 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.12E-008 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  241.3
          Log Koc:  2.382 
     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 = 2.153 (BCF = 142.3)
           log Kow used: 3.71 (estimated)
     Volatilization from Water:
        Henry LC:  1.64 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      1.022  hours
        Half-Life from Model Lake :      95.09  hours   (3.962 days)
     Removal In Wastewater Treatment (recommended maximum 95%):
        Total removal:              99.85  percent
        Total biodegradation:        0.04  percent
        Total sludge adsorption:    10.32  percent
        Total to Air:               89.49  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       28.8            35.9         1000       
       Water     63.5            360          1000       
       Soil      3.29            720          1000       
       Sediment  4.35            3.24e+003    0          
         Persistence Time: 96.6 hr

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