ChemSpider 2D Image | Dimethylmethane | C3H8


  • Molecular FormulaC3H8
  • Average mass44.096 Da
  • Monoisotopic mass44.062599 Da
  • ChemSpider ID6094

More details:

Featured data source

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

270-653-6 [EINECS]
74-98-6 [RN]
Dimethyl methane
Dimethylmethane [Wiki]
propaan [Dutch]
Propan [German] [ACD/IUPAC Name]
Propane [ACD/IUPAC Name]
Propane [French] [ACD/IUPAC Name]
(C18-C70) Paraffins

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

A 108 [DBID]
UN 1978 [DBID]
A-108 [DBID]
AIDS222066 [DBID]
AIDS-222066 [DBID]
CHEBI:32879 [DBID]
HC 290 [DBID]

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

Density: 0.6±0.1 g/cm3
Boiling Point: -42.8±3.0 °C at 760 mmHg
Vapour Pressure: 7271.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 19.0±0.0 kJ/mol
Flash Point: -98.0±6.6 °C
Index of Refraction: 1.331
Molar Refractivity: 15.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.47
ACD/KOC (pH 5.5): 429.53
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.47
ACD/KOC (pH 7.4): 429.53
Polar Surface Area: 0 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 14.2±3.0 dyne/cm
Molar Volume: 78.1±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) =  1.81
    Log Kow (Exper. database match) =  2.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -7.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -133.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -187.6 deg C
    BP  (exp database):  -42.1 deg C
    VP  (exp database):  7.15E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  368.9
       log Kow used: 2.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  62.4 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.22 mg/L
    Wat Sol (Exper. database match) =  62.40
       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 :   7.30E-001  atm-m3/mole
   Group Method:   6.00E-001  atm-m3/mole
   Exper Database: 7.07E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (exp database)
  Log Kaw used:  1.461  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  0.899
      Log Koa (experimental database):  0.970

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.9155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6312
   Biowin6 (MITI Non-Linear Model):   0.8483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4728
     BioHC Half-Life (days)     :   2.9706

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.53E+005 Pa (7.15E+003 mm Hg)
  Log Koa (Exp database): 0.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-012 
       Octanol/air (Koa) model:  2.29E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-010 
       Mackay model           :  2.52E-010 
       Octanol/air (Koa) model:  1.83E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2686 E-12 cm3/molecule-sec
      Half-Life =     8.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 1.117 (BCF = 13.1)
       log Kow used: 2.36 (expkow database)

 Volatilization from Water:
    Henry LC:  0.707 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.6782  hours   (40.69 min)
    Half-Life from Model Lake :      63.08  hours   (2.628 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.64  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.79  percent
    Total to Air:               98.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.9            223          1000       
   Water     49.1            360          1000       
   Soil      0.77            720          1000       
   Sediment  0.275           3.24e+003    0          
     Persistence Time: 125 hr


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