ChemSpider 2D Image | 1,2-Dimethylcyclopropene | C5H8

1,2-Dimethylcyclopropene

  • Molecular FormulaC5H8
  • Average mass68.117 Da
  • Monoisotopic mass68.062599 Da
  • ChemSpider ID123224

More details:






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

1,2-Dimethyl cyclopropene
1,2-Dimethylcyclopropen [German] [ACD/IUPAC Name]
1,2-Dimethylcyclopropene [ACD/IUPAC Name]
1,2-Diméthylcyclopropène [French] [ACD/IUPAC Name]
Cyclopropene, 1,2-dimethyl- [ACD/Index Name]
1,2-Dimethyl-1-cyclopropene
14309-32-1 [RN]
CYCLOPROPENE,1,2-DIMETHYL-
  • Gas Chromatography
    • Retention Index (Kovats):

      521 (estimated with error: 39) NIST Spectra mainlib_161512
      539 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 30 C; CAS no: 14309321; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography - Mass Spectrometry, Analyst, 115, 1990, 725-729.) 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: 36.5±7.0 °C at 760 mmHg
Vapour Pressure: 501.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.0±0.8 kJ/mol
Flash Point: -42.9±13.0 °C
Index of Refraction: 1.466
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.45
ACD/KOC (pH 5.5): 332.95
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.45
ACD/KOC (pH 7.4): 332.95
Polar Surface Area: 0 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 82.5±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  237  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  246.3
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  336.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-002  atm-m3/mole
   Group Method:   3.97E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.625E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  0.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5300
   Biowin6 (MITI Non-Linear Model):   0.6973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5569
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3848
     BioHC Half-Life (days)     :   2.4253

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.12E+004 Pa (234 mm Hg)
  Log Koa (Koawin est  ): 2.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-011 
       Octanol/air (Koa) model:  3.28E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.47E-009 
       Mackay model           :  7.69E-009 
       Octanol/air (Koa) model:  2.62E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2907 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.58E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.62
      Log Koc:  1.849 

 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 = 1.288 (BCF = 19.41)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.0695 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8492  hours   (50.95 min)
    Half-Life from Model Lake :      78.47  hours   (3.27 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.44  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.21  percent
    Total to Air:               95.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.361           0.209        1000       
   Water     91              360          1000       
   Soil      7.89            720          1000       
   Sediment  0.723           3.24e+003    0          
     Persistence Time: 67.7 hr




                    

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