ChemSpider 2D Image | Methylenecyclopropane | C4H6

Methylenecyclopropane

  • Molecular FormulaC4H6
  • Average mass54.090 Da
  • Monoisotopic mass54.046951 Da
  • ChemSpider ID72487

More details:






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

228-142-0 [EINECS]
Cyclopropane, methylene- [ACD/Index Name]
Methylencyclopropan [German] [ACD/IUPAC Name]
Methylenecyclopropane [ACD/IUPAC Name] [Wiki]
Méthylènecyclopropane [French] [ACD/IUPAC Name]
6142-73-0 [RN]
6276-73-9 [RN]
Methylidenecyclopropane

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

66765_FLUKA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      426 (estimated with error: 39) NIST Spectra mainlib_161511
      432.5 (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: 6142730; 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):

      432 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 6142730; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) 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: 7.9±7.0 °C at 760 mmHg
Vapour Pressure: 1382.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.6±0.8 kJ/mol
Flash Point: -73.4±5.8 °C
Index of Refraction: 1.431
Molar Refractivity: 18.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.18
ACD/KOC (pH 5.5): 232.26
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.18
ACD/KOC (pH 7.4): 232.26
Polar Surface Area: 0 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 19.2±5.0 dyne/cm
Molar Volume: 69.7±5.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  25.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -100.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  754  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  621.8
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-002  atm-m3/mole
   Group Method:   3.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.630E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  0.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6030
   Biowin6 (MITI Non-Linear Model):   0.8167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4490
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6540
     BioHC Half-Life (days)     :   4.5084

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.01E+005 Pa (754 mm Hg)
  Log Koa (Koawin est  ): 1.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-011 
       Octanol/air (Koa) model:  1.16E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-009 
       Mackay model           :  2.39E-009 
       Octanol/air (Koa) model:  9.27E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4460 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.495 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.73E-009 (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 = 0.927 (BCF = 8.456)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.0388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.7616  hours   (45.69 min)
    Half-Life from Model Lake :      69.98  hours   (2.916 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.66  percent
    Total to Air:               93.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.47            4.1          1000       
   Water     87.6            360          1000       
   Soil      5.57            720          1000       
   Sediment  0.351           3.24e+003    0          
     Persistence Time: 70.4 hr




                    

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