ChemSpider 2D Image | vinylallene | C5H6

vinylallene

  • Molecular FormulaC5H6
  • Average mass66.101 Da
  • Monoisotopic mass66.046951 Da
  • ChemSpider ID122768

More details:






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

1,2,4-Pentatrien [German] [ACD/IUPAC Name]
1,2,4-Pentatriene [ACD/Index Name] [ACD/IUPAC Name]
1,2,4-Pentatriène [French] [ACD/IUPAC Name]
Penta-1,2,4-triene
vinylallene
10563-01-6 [RN]
CH2=C=CHCH=CH2

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

Density: 0.7±0.1 g/cm3
Boiling Point: 52.8±7.0 °C at 760 mmHg
Vapour Pressure: 275.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.4±0.8 kJ/mol
Flash Point: -34.1±13.0 °C
Index of Refraction: 1.408
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.79
ACD/KOC (pH 5.5): 346.49
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.79
ACD/KOC (pH 7.4): 346.49
Polar Surface Area: 0 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 7.9±3.0 dyne/cm
Molar Volume: 99.9±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  44.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  380  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  342.1
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.661E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  0.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.917
      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)    :   0.5526
   Biowin6 (MITI Non-Linear Model):   0.6875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4499
     BioHC Half-Life (days)     :   2.8179

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.04E+004 Pa (378 mm Hg)
  Log Koa (Koawin est  ): 1.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-011 
       Octanol/air (Koa) model:  2.03E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-009 
       Mackay model           :  4.76E-009 
       Octanol/air (Koa) model:  1.62E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4000 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    33.200001 E-17 cm3/molecule-sec
      Half-Life =     0.035 Days (at 7E11 mol/cm3)
      Half-Life =     49.706 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.46E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.98
      Log Koc:  1.531 

 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 = 1.161 (BCF = 14.48)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.0779 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8357  hours   (50.14 min)
    Half-Life from Model Lake :      77.29  hours   (3.22 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.80  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.92  percent
    Total to Air:               95.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.901           0.51         1000       
   Water     93              360          1000       
   Soil      5.53            720          1000       
   Sediment  0.572           3.24e+003    0          
     Persistence Time: 66.2 hr




                    

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