ChemSpider 2D Image | Methylcyclobutane | C5H10

Methylcyclobutane

  • Molecular FormulaC5H10
  • Average mass70.133 Da
  • Monoisotopic mass70.078247 Da
  • ChemSpider ID11232

More details:






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

1-Methylcyclobutane
Cyclobutane, methyl- [ACD/Index Name]
Methylcyclobutan [German] [ACD/IUPAC Name]
Methylcyclobutane [ACD/IUPAC Name]
Méthylcyclobutane [French] [ACD/IUPAC Name]
598-61-8 [RN]
cyclobutylmethane
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      541 (estimated with error: 39) NIST Spectra mainlib_118539, replib_251, replib_149445
      535.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 598618; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135.) NIST Spectra nist ri
      538.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 598618; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      558.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 598618; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      513 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598618; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) 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: 36.3±0.0 °C at 760 mmHg
Vapour Pressure: 506.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.0±0.8 kJ/mol
Flash Point: -46.4±11.7 °C
Index of Refraction: 1.423
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.30
ACD/KOC (pH 5.5): 550.15
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.30
ACD/KOC (pH 7.4): 550.15
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 91.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  52.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -97.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  507  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -161.5 deg C
    BP  (exp database):  36.3 deg C
    VP  (exp database):  1.48E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  231.5
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-001  atm-m3/mole
   Group Method:   1.65E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  0.895  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.8821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0442  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5755
   Biowin6 (MITI Non-Linear Model):   0.7504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6864
     BioHC Half-Life (days)     :   4.8574

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.97E+005 Pa (1.48E+003 mm Hg)
  Log Koa (Koawin est  ): 1.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-011 
       Octanol/air (Koa) model:  1.27E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-010 
       Mackay model           :  1.22E-009 
       Octanol/air (Koa) model:  1.02E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1760 E-12 cm3/molecule-sec
      Half-Life =     4.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.83E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.78
      Log Koc:  1.896 

 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 = 1.310 (BCF = 20.44)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.192 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8572  hours   (51.43 min)
    Half-Life from Model Lake :      79.58  hours   (3.316 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.68  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.22  percent
    Total to Air:               97.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.4            118          1000       
   Water     53              360          1000       
   Soil      2.15            720          1000       
   Sediment  0.442           3.24e+003    0          
     Persistence Time: 116 hr




                    

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