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ChemSpider 2D Image | 3-Methylpentane-1,2-diide | C6H12

3-Methylpentane-1,2-diide

  • Molecular FormulaC6H12
  • Average mass84.161 Da
  • Monoisotopic mass84.095001 Da
  • ChemSpider ID504135

  • Charge - Charge

More details:

Date of deprecation: 16:16, Feb 19, 2015
Reason for deprecation: Deprecate record: Unusual / unlikely dianion - only supporting datasource is PubChem

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

3-Methylpentan-1,2-diid [German] [ACD/IUPAC Name]
3-Methylpentane-1,2-diide [ACD/IUPAC Name]
3-Méthylpentane-1,2-diide [French] [ACD/IUPAC Name]
Pentane, 3-methyl-, ion(2-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.21
    Log Kow (Exper. database match) =  3.60
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  186  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -162.9 deg C
    BP  (exp database):  63.2 deg C
    VP  (exp database):  1.90E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.09
       log Kow used: 3.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  17.9 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.09 mg/L
    Wat Sol (Exper. database match) =  17.90
       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 :   1.71E+000  atm-m3/mole
   Group Method:   2.03E+000  atm-m3/mole
   Exper Database: 1.68E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.784E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (exp database)
  Log Kaw used:  1.837  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.8563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0087  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5052
   Biowin6 (MITI Non-Linear Model):   0.7017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6229
     BioHC Half-Life (days)     :   4.1967

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.53E+004 Pa (190 mm Hg)
  Log Koa (Koawin est  ): 1.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-010 
       Octanol/air (Koa) model:  1.42E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-009 
       Mackay model           :  9.47E-009 
       Octanol/air (Koa) model:  1.14E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7345 E-12 cm3/molecule-sec
      Half-Life =     1.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 2.072 (BCF = 118)
       log Kow used: 3.60 (expkow database)

 Volatilization from Water:
    Henry LC:  1.68 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9476  hours   (56.86 min)
    Half-Life from Model Lake :      88.18  hours   (3.674 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.86  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.37  percent
    Total to Air:               91.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.4            45           1000       
   Water     61.7            360          1000       
   Soil      2.59            720          1000       
   Sediment  3.36            3.24e+003    0          
     Persistence Time: 99.5 hr

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