ChemSpider 2D Image | vinyl ketone | C5H6O

vinyl ketone

  • Molecular FormulaC5H6O
  • Average mass82.101 Da
  • Monoisotopic mass82.041862 Da
  • ChemSpider ID472924

More details:

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

1,4-Pentadien-3-on [German] [ACD/IUPAC Name]
1,4-Pentadien-3-one [ACD/Index Name] [ACD/IUPAC Name]
1,4-Pentadién-3-one [French] [ACD/IUPAC Name]
1890-28-4 [RN]
DIVINYL KETONE
ethenyl vinyl ketone
Pent-1,4-diene-3-one
Penta-1,4-dien-3-one
vinyl ketone
3-Pentadienone
More...

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

F5WPQ70H2L [DBID]
UNII:F5WPQ70H2L [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 98.7±9.0 °C at 760 mmHg
Vapour Pressure: 39.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 9.8±13.7 °C
Index of Refraction: 1.416
Molar Refractivity: 24.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.66
ACD/KOC (pH 5.5): 88.06
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 88.06
Polar Surface Area: 17 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 98.4±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  61.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.891e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3863.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7153
   Biowin2 (Non-Linear Model)     :   0.8006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6228
   Biowin6 (MITI Non-Linear Model):   0.7613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0031
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.84E+003 Pa (58.8 mm Hg)
  Log Koa (Koawin est  ): 4.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-010 
       Octanol/air (Koa) model:  2.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-008 
       Mackay model           :  3.06E-008 
       Octanol/air (Koa) model:  2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4100 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 2.22E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.395
      Log Koc:  0.869 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.37  hours   (1.64 days)
    Half-Life from Model Lake :      505.4  hours   (21.06 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            11.8         1000       
   Water     45.7            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 326 hr

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