ChemSpider 2D Image | 2,6-Dichloro-4-(dichloromethylene)tricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione | C11H6Cl4O2

2,6-Dichloro-4-(dichloromethylene)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

  • Molecular FormulaC11H6Cl4O2
  • Average mass311.976 Da
  • Monoisotopic mass309.912201 Da
  • ChemSpider ID131115

More details:






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

2,6-Dichlor-4-(dichlormethylen)tricyclo[5.2.1.02,6]dec-8-en-3,5-dion [German] [ACD/IUPAC Name]
2,6-Dichloro-4-(dichloromethylene)tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione [ACD/IUPAC Name]
2,6-Dichloro-4-(dichlorométhylène)tricyclo[5.2.1.02,6]déc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4,7-Methano-1H-indene-1,3(2H)-dione, 3a,7a-dichloro-2-(dichloromethylene)-3a,4,7,7a-tetrahydro- [ACD/Index Name]
2-Dichloromethylene-3a,7a-dichloro-3a,4,7,7a-tetrahydro-4,7-methanoindene-1,3-dione
55739-78-1 [RN]
EF 2

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

Density: 1.7±0.1 g/cm3
Boiling Point: 347.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 146.8±28.5 °C
Index of Refraction: 1.639
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.65
ACD/KOC (pH 5.5): 665.05
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.65
ACD/KOC (pH 7.4): 665.05
Polar Surface Area: 34 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 182.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-006  (Modified Grain method)
    Subcooled liquid VP: 8.34E-005 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):  282.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6415 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 :   2.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.746E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -8.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2007
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3478  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6439  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2161
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8630
 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):  0.0111 Pa (8.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  0.00188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00965 
       Mackay model           :  0.0211 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3125 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.003578 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.8
      Log Koc:  2.301 

 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 = 0.714 (BCF = 5.177)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.679E+006  hours   (1.95E+005 days)
    Half-Life from Model Lake : 5.105E+007  hours   (2.127E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00112         1.03         1000       
   Water     28.1            4.32e+003    1000       
   Soil      71.8            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 2.56e+003 hr




                    

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