ChemSpider 2D Image | 4,5-Dichloro-2-(dichloromethylene)-4-cyclopentene-1,3-dione | C6Cl4O2

4,5-Dichloro-2-(dichloromethylene)-4-cyclopentene-1,3-dione

  • Molecular FormulaC6Cl4O2
  • Average mass245.875 Da
  • Monoisotopic mass243.865234 Da
  • ChemSpider ID146766

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

4,5-Dichlor-2-(dichlormethylen)-4-cyclopenten-1,3-dion [German] [ACD/IUPAC Name]
4,5-Dichloro-2-(dichloromethylene)-4-cyclopentene-1,3-dione [ACD/IUPAC Name]
4,5-Dichloro-2-(dichlorométhylène)-4-cyclopentène-1,3-dione [French] [ACD/IUPAC Name]
4-Cyclopentene-1,3-dione, 4,5-dichloro-2-(dichloromethylene)- [ACD/Index Name]
18964-31-3 [RN]
2,3-dichloro-5-(dichloromethylidene)cyclopent-2-ene-1,4-dione
4,5-DICHLORO-2-(DICHLOROMETHYLIDENE)CYCLOPENT-4-ENE-1,3-DIONE
4,5-dichloro-2-dichloromethylen-4-cyclopenten-1,3-dione
4-07-00-02087 [Beilstein]
53460-09-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2092813 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 271.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 112.5±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 46.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.96
ACD/KOC (pH 5.5): 285.95
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.96
ACD/KOC (pH 7.4): 285.95
Polar Surface Area: 34 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 136.1±5.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000488  (Modified Grain method)
    Subcooled liquid VP: 0.00229 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  182.2
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.665E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -7.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1986
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9181  (months      )
   Biowin4 (Primary Survey Model) :   3.0461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2205
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0063
 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):  0.305 Pa (0.00229 mm Hg)
  Log Koa (Koawin est  ): 10.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-006 
       Octanol/air (Koa) model:  0.00581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000355 
       Mackay model           :  0.000785 
       Octanol/air (Koa) model:  0.317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1885 E-12 cm3/molecule-sec
      Half-Life =     9.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.007157 E-17 cm3/molecule-sec
      Half-Life =   160.119 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00057 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.226 (BCF = 16.83)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+006  hours   (1.17E+005 days)
    Half-Life from Model Lake : 3.063E+007  hours   (1.276E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00188         205          1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr




                    

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