ChemSpider 2D Image | MFCD00189195 | C12Cl8O2

MFCD00189195

  • Molecular FormulaC12Cl8O2
  • Average mass459.751 Da
  • Monoisotopic mass455.740662 Da
  • ChemSpider ID191560

More details:

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

2,2',3,3',5,5',6,6'-Octachlor-1,1'-bi(2,5-cyclohexadien-1-yliden)-4,4'-dion [German] [ACD/IUPAC Name]
2,2',3,3',5,5',6,6'-Octachloro-1,1'-bi(2,5-cyclohexadien-1-ylidene)-4,4'-dione [ACD/IUPAC Name]
2,2',3,3',5,5',6,6'-Octachloro-1,1'-bi(2,5-cyclohexadién-1-ylidène)-4,4'-dione [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 2,3,5,6-tetrachloro-4-(2,3,5,6-tetrachloro-4-oxo-2,5-cyclohexadien-1-ylidene)- [ACD/Index Name]
MFCD00189195
2,2',3,3',5,5',6,6'-octachloro-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione
2,2',3,3',5,5',6,6'-Octachloro-4,4'-diphenoquinone
2,2?,3,3',5,5',6,6?-Octachloro-4,4'-diphenoquinone
5411-84-7 [RN]
62375-74-0 [RN]

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

NSC4262 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 104.7±40.0 °C at 760 mmHg
Vapour Pressure: 30.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 28.1±27.9 °C
Index of Refraction: 1.670
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.05
ACD/KOC (pH 5.5): 2490.73
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.05
ACD/KOC (pH 7.4): 2490.73
Polar Surface Area: 34 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 240.1±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 7.33E-007 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):  0.02791
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062065 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 :   8.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.644E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3488
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7528  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3351  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4115
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0650
 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):  9.77E-005 Pa (7.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1495 E-12 cm3/molecule-sec
      Half-Life =     1.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.952 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.027299 E-17 cm3/molecule-sec
      Half-Life =    41.979 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1567
      Log Koc:  3.195 

 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 = 3.507 (BCF = 3212)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+007  hours   (5.937E+005 days)
    Half-Life from Model Lake : 1.555E+008  hours   (6.477E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.00028         34.7         1000       
   Water     2.05            4.32e+003    1000       
   Soil      71.9            8.64e+003    1000       
   Sediment  26.1            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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