ChemSpider 2D Image | 3-Chloro-1,2-butadiene | C4H5Cl

3-Chloro-1,2-butadiene

  • Molecular FormulaC4H5Cl
  • Average mass88.535 Da
  • Monoisotopic mass88.007980 Da
  • ChemSpider ID33824

More details:






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

1,2-Butadiene, 3-chloro- [ACD/Index Name]
3-Chlor-1,2-butadien [German] [ACD/IUPAC Name]
3-Chloro-1,2-butadiene [ACD/IUPAC Name]
3-Chloro-1,2-butadiène [French] [ACD/IUPAC Name]
34581-41-4 [RN]
3-CHLOROBUTA-1,2-DIENE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 76.6±7.0 °C at 760 mmHg
Vapour Pressure: 110.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±3.0 kJ/mol
Flash Point: -3.7±13.6 °C
Index of Refraction: 1.416
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.11
ACD/KOC (pH 5.5): 379.06
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.11
ACD/KOC (pH 7.4): 379.06
Polar Surface Area: 0 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 9.2±3.0 dyne/cm
Molar Volume: 99.5±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  52.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -100.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  284  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  826.6
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1203.1 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 :   6.96E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  0.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.096
      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)    :   0.4626
   Biowin6 (MITI Non-Linear Model):   0.3559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5948
 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):  3.76E+004 Pa (282 mm Hg)
  Log Koa (Koawin est  ): 2.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-011 
       Octanol/air (Koa) model:  3.06E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-009 
       Mackay model           :  6.38E-009 
       Octanol/air (Koa) model:  2.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1060 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.013943 E-17 cm3/molecule-sec
      Half-Life =    82.195 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.63E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.49
      Log Koc:  1.455 

 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 = 1.267 (BCF = 18.48)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0696 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9681  hours   (58.09 min)
    Half-Life from Model Lake :      89.46  hours   (3.728 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.44  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.15  percent
    Total to Air:               95.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22              21           1000       
   Water     71.6            360          1000       
   Soil      5.87            720          1000       
   Sediment  0.541           3.24e+003    0          
     Persistence Time: 86 hr




                    

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