ChemSpider 2D Image | CSID:8255853 | C5H6

  • Molecular FormulaC5H6
  • Average mass66.101 Da
  • Monoisotopic mass66.046951 Da
  • ChemSpider ID8255853

More details:






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

3-Vinylcyclopropen [German] [ACD/IUPAC Name]
3-Vinylcyclopropène [French] [ACD/IUPAC Name]
61082-23-3 [RN]
CYCLOPROPENE, 3-ETHENYL-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 27.7±20.0 °C at 760 mmHg
Vapour Pressure: 689.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.2±0.8 kJ/mol
Flash Point: -48.9±16.6 °C
Index of Refraction: 1.638
Molar Refractivity: 24.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.54
ACD/KOC (pH 5.5): 343.96
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.54
ACD/KOC (pH 7.4): 343.96
Polar Surface Area: 0 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 67.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  51.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -96.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  286  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  465.9
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  929.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.339E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  0.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7161
   Biowin2 (Non-Linear Model)     :   0.8880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5589
   Biowin6 (MITI Non-Linear Model):   0.6526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5079
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4838
     BioHC Half-Life (days)     :   3.0464

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.77E+004 Pa (283 mm Hg)
  Log Koa (Koawin est  ): 1.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-011 
       Octanol/air (Koa) model:  1.65E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-009 
       Mackay model           :  6.36E-009 
       Octanol/air (Koa) model:  1.32E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7388 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.297 Hrs
   Fraction sorbed to airborne particulates (phi): 4.62E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.53
      Log Koc:  1.917 

 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 = 1.040 (BCF = 10.96)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.0661 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8368  hours   (50.21 min)
    Half-Life from Model Lake :       77.3  hours   (3.221 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.25  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.74  percent
    Total to Air:               95.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            0.915        1000       
   Water     93.1            360          1000       
   Soil      4.87            720          1000       
   Sediment  0.453           3.24e+003    0          
     Persistence Time: 66.2 hr




                    

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