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ChemSpider 2D Image | dichlorobutadiene | C4H4Cl2

dichlorobutadiene

  • Molecular FormulaC4H4Cl2
  • Average mass122.981 Da
  • Monoisotopic mass121.969009 Da
  • ChemSpider ID21050

More details:

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

1,1-Dichlor-1,3-butadien [German] [ACD/IUPAC Name]
1,1-Dichloro-1,3-butadiene [ACD/IUPAC Name]
1,1-Dichloro-1,3-butadiène [French] [ACD/IUPAC Name]
1,1-Dichlorobuta-1,3-diene
1,3-Butadiene, 1,1-dichloro- [ACD/Index Name]
227-988-8 [EINECS]
249-091-0 [EINECS]
6061-06-9 [RN]
DICHLORO-1,3-BUTADIENE
dichlorobutadiene
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 118.0±13.0 °C at 760 mmHg
Vapour Pressure: 20.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 34.2±13.8 °C
Index of Refraction: 1.477
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 58.14
ACD/KOC (pH 5.5): 637.74
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 58.14
ACD/KOC (pH 7.4): 637.74
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 105.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  52.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  42-43 @ 90 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  337.8
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.73 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:   2.34E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  0.217  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.663
      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):  6.71E+003 Pa (50.3 mm Hg)
  Log Koa (Koawin est  ): 2.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-010 
       Octanol/air (Koa) model:  1.13E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-008 
       Mackay model           :  3.58E-008 
       Octanol/air (Koa) model:  9.04E-009 

 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): 2.6E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.520 (BCF = 33.09)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.0234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.159  hours
    Half-Life from Model Lake :      105.6  hours   (4.401 days)

 Removal In Wastewater Treatment:
    Total removal:              90.23  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:               87.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.5            40           1000       
   Water     57              900          1000       
   Soil      19.5            1.8e+003     1000       
   Sediment  0.998           8.1e+003     0          
     Persistence Time: 138 hr

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