ChemSpider 2D Image | (3R)-2,3-Dimethylpentane | C7H16


  • Molecular FormulaC7H16
  • Average mass100.202 Da
  • Monoisotopic mass100.125198 Da
  • ChemSpider ID553611
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-2,3-Dimethylpentan [German] [ACD/IUPAC Name]
(3R)-2,3-Dimethylpentane [ACD/IUPAC Name]
(3R)-2,3-Diméthylpentane [French] [ACD/IUPAC Name]
Pentane, 2,3-dimethyl-, (3R)- [ACD/Index Name]
Pentane, 2,3-dimethyl- [ACD/Index Name]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 89.4±7.0 °C at 760 mmHg
Vapour Pressure: 66.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.5±0.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.391
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.98
ACD/KOC (pH 5.5): 2416.82
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.98
ACD/KOC (pH 7.4): 2416.82
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 19.8±3.0 dyne/cm
Molar Volume: 144.8±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  66.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -104.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  65.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  89.7 deg C
    VP  (exp database):  6.89E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.83
       log Kow used: 3.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.25 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4075 mg/L
    Wat Sol (Exper. database match) =  5.25
       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:   3.46E+000  atm-m3/mole
   Exper Database: 1.73E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.224E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  1.850  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.780
      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)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.4851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2121
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7506
     BioHC Half-Life (days)     :   5.6313

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.19E+003 Pa (68.9 mm Hg)
  Log Koa (Koawin est  ): 1.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-010 
       Octanol/air (Koa) model:  1.48E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-008 
       Mackay model           :  2.61E-008 
       Octanol/air (Koa) model:  1.18E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1392 E-12 cm3/molecule-sec
      Half-Life =     1.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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 = 2.097 (BCF = 124.9)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.73 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:              99.86  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.87  percent
    Total to Air:               90.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.2            36           1000       
   Water     64.3            360          1000       
   Soil      2.78            720          1000       
   Sediment  3.73            3.24e+003    0          
     Persistence Time: 95.5 hr


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