ChemSpider 2D Image | CHLOROBUTADIENE | C4H5Cl

CHLOROBUTADIENE

  • Molecular FormulaC4H5Cl
  • Average mass88.535 Da
  • Monoisotopic mass88.007980 Da
  • ChemSpider ID4575683
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Chlorobutadiene
(1E)-1-Chlor-1,3-butadien [German] [ACD/IUPAC Name]
(1E)-1-Chloro-1,3-butadiene [ACD/IUPAC Name]
(1E)-1-Chloro-1,3-butadiène [French] [ACD/IUPAC Name]
1,3-Butadiene, 1-chloro-, (1E)- [ACD/Index Name]
1-Chloro-1,3-butadiene [ACD/IUPAC Name]
CHLOROBUTADIENE [Wiki]
Cis-1-chloro-1,3-butadiene
Trans-1-chloro-1,3-butadiene
(3E)-4-CHLOROBUTA-1,3-DIENE
More...

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

BRN 1697550 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 68.0±0.0 °C at 760 mmHg
Vapour Pressure: 154.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.7±3.0 kJ/mol
Flash Point: -4.8±14.1 °C
Index of Refraction: 1.445
Molar Refractivity: 25.2±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): 1.93
ACD/BCF (pH 5.5): 17.27
ACD/KOC (pH 5.5): 267.48
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.27
ACD/KOC (pH 7.4): 267.48
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 94.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  154  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  68 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1140
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1088.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-002  atm-m3/mole
   Group Method:   2.45E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  0.361  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.4747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4808
   Biowin6 (MITI Non-Linear Model):   0.3712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4538
 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):  2.01E+004 Pa (151 mm Hg)
  Log Koa (Koawin est  ): 2.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-010 
       Octanol/air (Koa) model:  2.62E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-009 
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  2.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0500 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.65E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.141 (BCF = 13.83)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9827  hours   (58.96 min)
    Half-Life from Model Lake :      89.62  hours   (3.734 days)

 Removal In Wastewater Treatment:
    Total removal:              90.54  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.00  percent
    Total to Air:               89.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.5            11.1         1000       
   Water     74.7            360          1000       
   Soil      11.4            720          1000       
   Sediment  0.438           3.24e+003    0          
     Persistence Time: 82.9 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  154  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  68 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1140
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1088.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-002  atm-m3/mole
   Group Method:   2.45E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  0.361  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.4747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4808
   Biowin6 (MITI Non-Linear Model):   0.3712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4538
 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):  2.01E+004 Pa (151 mm Hg)
  Log Koa (Koawin est  ): 2.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-010 
       Octanol/air (Koa) model:  2.62E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-009 
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  2.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0500 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.65E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.141 (BCF = 13.83)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9827  hours   (58.96 min)
    Half-Life from Model Lake :      89.62  hours   (3.734 days)

 Removal In Wastewater Treatment:
    Total removal:              90.54  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.00  percent
    Total to Air:               89.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.5            11.1         1000       
   Water     74.7            360          1000       
   Soil      11.4            720          1000       
   Sediment  0.438           3.24e+003    0          
     Persistence Time: 82.9 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  154  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  68 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1140
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1088.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-002  atm-m3/mole
   Group Method:   2.45E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  0.361  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.4747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4808
   Biowin6 (MITI Non-Linear Model):   0.3712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4538
 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):  2.01E+004 Pa (151 mm Hg)
  Log Koa (Koawin est  ): 2.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-010 
       Octanol/air (Koa) model:  2.62E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-009 
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  2.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0500 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.65E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.141 (BCF = 13.83)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9827  hours   (58.96 min)
    Half-Life from Model Lake :      89.62  hours   (3.734 days)

 Removal In Wastewater Treatment:
    Total removal:              90.54  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.00  percent
    Total to Air:               89.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.5            11.1         1000       
   Water     74.7            360          1000       
   Soil      11.4            720          1000       
   Sediment  0.438           3.24e+003    0          
     Persistence Time: 82.9 hr




                    

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