ChemSpider 2D Image | 2,3-Dichlorobutadiene | C4H4Cl2

2,3-Dichlorobutadiene

  • Molecular FormulaC4H4Cl2
  • Average mass122.981 Da
  • Monoisotopic mass121.969009 Da
  • ChemSpider ID14699

More details:

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

1,3-Butadiene, 2,3-dichloro- [ACD/Index Name]
1653-19-6 [RN]
2,3-Dichlor-1,3-butadien
2,3-Dichlor-1,3-butadien [German] [ACD/IUPAC Name]
2,3-Dichloro-1,3-butadiene [ACD/IUPAC Name]
2,3-Dichloro-1,3-butadiène [French] [ACD/IUPAC Name]
2,3-Dichlorobuta-1,3-diene
2,3-Dichlorobutadiene
buta-1,3-diene, 2,3-dichloro-
[1653-19-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1698807 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 98.0±0.0 °C at 760 mmHg
Vapour Pressure: 46.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: 37.2±13.8 °C
Index of Refraction: 1.461
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.45
ACD/KOC (pH 5.5): 678.89
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.45
ACD/KOC (pH 7.4): 678.89
Polar Surface Area: 0 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 107.1±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  98 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  259.1
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.1 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 :   4.03E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  0.217  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4662
   Biowin2 (Non-Linear Model)     :   0.0799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3732
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5127
 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):  5.96E+003 Pa (44.7 mm Hg)
  Log Koa (Koawin est  ): 2.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-010 
       Octanol/air (Koa) model:  1.56E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-008 
       Mackay model           :  4.03E-008 
       Octanol/air (Koa) model:  1.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2622 E-12 cm3/molecule-sec
      Half-Life =     1.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.496 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.016564 E-17 cm3/molecule-sec
      Half-Life =    69.187 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.92E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 1.624 (BCF = 42.03)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.0403 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.148  hours
    Half-Life from Model Lake :      105.5  hours   (4.396 days)

 Removal In Wastewater Treatment:
    Total removal:              94.09  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:               91.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.4            40           1000       
   Water     58.9            900          1000       
   Soil      16.2            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 133 hr

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