ChemSpider 2D Image | Methylcyclopropane | C4H8


  • Molecular FormulaC4H8
  • Average mass56.106 Da
  • Monoisotopic mass56.062599 Da
  • ChemSpider ID11167

More details:

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

Cyclopropane, methyl- [ACD/Index Name]
Methylcyclopropan [German] [ACD/IUPAC Name]
Methylcyclopropane [ACD/IUPAC Name] [Wiki]
Méthylcyclopropane [French] [ACD/IUPAC Name]
209-825-2 [EINECS]
3100-04-7 [RN]
594-11-6 [RN]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      414.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 594116; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Use of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats indices, Anal. Chem., 45(9), 1973, 1647-1658.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      415 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594116; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 0.5±3.0 °C at 760 mmHg
Vapour Pressure: 1779.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.0±0.8 kJ/mol
Flash Point: -79.3±10.6 °C
Index of Refraction: 1.420
Molar Refractivity: 18.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.18
ACD/KOC (pH 5.5): 398.89
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.18
ACD/KOC (pH 7.4): 398.89
Polar Surface Area: 0 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 73.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  24.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -109.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -177.3 deg C
    BP  (exp database):  0.7 deg C
    VP  (exp database):  1.58E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  615.4
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.715 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-001  atm-m3/mole
   Group Method:   1.17E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.118E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  0.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7208
   Biowin2 (Non-Linear Model)     :   0.9013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0752  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5975
   Biowin6 (MITI Non-Linear Model):   0.7806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5976
     BioHC Half-Life (days)     :   3.9594

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.11E+005 Pa (1.58E+003 mm Hg)
  Log Koa (Koawin est  ): 1.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-011 
       Octanol/air (Koa) model:  5.46E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-010 
       Mackay model           :  1.14E-009 
       Octanol/air (Koa) model:  4.37E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2825 E-12 cm3/molecule-sec
      Half-Life =    37.862 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.71
      Log Koc:  1.631 

 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 = 0.932 (BCF = 8.557)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7674  hours   (46.04 min)
    Half-Life from Model Lake :      71.18  hours   (2.966 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.25  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.59  percent
    Total to Air:               97.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       54.6            909          1000       
   Water     44.1            360          1000       
   Soil      1.13            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 139 hr


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