ChemSpider 2D Image | (3S)-3-Methylhexane | C7H16


  • Molecular FormulaC7H16
  • Average mass100.202 Da
  • Monoisotopic mass100.125198 Da
  • ChemSpider ID553610
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Methylhexan [German] [ACD/IUPAC Name]
(3S)-3-Methylhexane [ACD/IUPAC Name]
(3S)-3-Méthylhexane [French] [ACD/IUPAC Name]
Hexane, 3-methyl-, (3S)- [ACD/Index Name]
Hexane, 3-methyl-, (S)-
209-643-3 [EINECS]
589-34-4 [RN]
6131-24-4 [RN]

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

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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