ChemSpider 2D Image | 1-Ethynyl-1-vinylcyclopropane | C7H8

1-Ethynyl-1-vinylcyclopropane

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID128291

More details:






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

1-Ethinyl-1-vinylcyclopropan [German] [ACD/IUPAC Name]
1-Ethynyl-1-vinylcyclopropane [ACD/IUPAC Name]
1-Éthynyl-1-vinylcyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 1-ethenyl-1-ethynyl- [ACD/Index Name]
Cyclopropane, 1-ethynyl-1-ethenyl-
105961-74-8 [RN]
CYCLOPROPANE,1-ETHYNYL-1-VINYL-
MFCD23103462

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

Density: 0.9±0.1 g/cm3
Boiling Point: 70.7±10.0 °C at 760 mmHg
Vapour Pressure: 138.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.9±0.8 kJ/mol
Flash Point: -18.3±13.1 °C
Index of Refraction: 1.479
Molar Refractivity: 30.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.17
ACD/KOC (pH 5.5): 277.38
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.17
ACD/KOC (pH 7.4): 277.38
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 29.0±5.0 dyne/cm
Molar Volume: 105.8±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  54.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  195.7
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  367.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.389E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -0.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.4943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5637
   Biowin6 (MITI Non-Linear Model):   0.6949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0413
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3219
     BioHC Half-Life (days)     :  20.9844

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.99E+003 Pa (52.4 mm Hg)
  Log Koa (Koawin est  ): 2.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-010 
       Octanol/air (Koa) model:  1.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-008 
       Mackay model           :  3.44E-008 
       Octanol/air (Koa) model:  1.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3565 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.848 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec
      Half-Life =     6.438 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.4
      Log Koc:  2.393 

 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 = 1.339 (BCF = 21.81)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.0164 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.014  hours
    Half-Life from Model Lake :      91.55  hours   (3.814 days)

 Removal In Wastewater Treatment:
    Total removal:              86.59  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.59  percent
    Total to Air:               84.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.22            7.33         1000       
   Water     67              360          1000       
   Soil      24.2            720          1000       
   Sediment  0.598           3.24e+003    0          
     Persistence Time: 92.7 hr




                    

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