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ChemSpider 2D Image | 3-Butenoyl chloride | C4H5ClO

3-Butenoyl chloride

  • Molecular FormulaC4H5ClO
  • Average mass104.535 Da
  • Monoisotopic mass104.002892 Da
  • ChemSpider ID9150628

More details:

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

1470-91-3 [RN]
3-Butenoyl chloride [ACD/Index Name] [ACD/IUPAC Name]
3-Butenoylchlorid [German] [ACD/IUPAC Name]
But-3-enoyl chloride
Chlorure de 3-buténoyle [French] [ACD/IUPAC Name]
BUT-3-ENOYL CHLORIDE|BUT-3-ENOYL CHLORIDE
But-3-Enoylchloride
MFCD09032530 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 99.5±19.0 °C at 760 mmHg
Vapour Pressure: 38.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 21.1±14.6 °C
Index of Refraction: 1.427
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.17
ACD/KOC (pH 5.5): 128.09
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.17
ACD/KOC (pH 7.4): 128.09
Polar Surface Area: 17 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 98.2±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  34.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.434e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45442 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.809E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -1.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6978
   Biowin2 (Non-Linear Model)     :   0.8212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9682  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4691
   Biowin6 (MITI Non-Linear Model):   0.5057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.4E+003 Pa (33 mm Hg)
  Log Koa (Koawin est  ): 1.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-010 
       Octanol/air (Koa) model:  1.61E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-008 
       Mackay model           :  5.45E-008 
       Octanol/air (Koa) model:  1.29E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3626 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.869 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.96E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000873 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.729  hours
    Half-Life from Model Lake :      104.6  hours   (4.358 days)

 Removal In Wastewater Treatment:
    Total removal:              28.26  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.36  percent
    Total to Air:               26.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.46            6.83         1000       
   Water     68.5            360          1000       
   Soil      24.9            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 106 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  34.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.434e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45442 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.809E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -1.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6978
   Biowin2 (Non-Linear Model)     :   0.8212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9682  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4691
   Biowin6 (MITI Non-Linear Model):   0.5057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.4E+003 Pa (33 mm Hg)
  Log Koa (Koawin est  ): 1.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-010 
       Octanol/air (Koa) model:  1.61E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-008 
       Mackay model           :  5.45E-008 
       Octanol/air (Koa) model:  1.29E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3626 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.869 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.96E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000873 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.729  hours
    Half-Life from Model Lake :      104.6  hours   (4.358 days)

 Removal In Wastewater Treatment:
    Total removal:              28.26  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.36  percent
    Total to Air:               26.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.46            6.83         1000       
   Water     68.5            360          1000       
   Soil      24.9            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 106 hr

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