ChemSpider 2D Image | 7,7,8-Trichlorobicyclo[4.2.0]octa-1,3,5-triene | C8H5Cl3

7,7,8-Trichlorobicyclo[4.2.0]octa-1,3,5-triene

  • Molecular FormulaC8H5Cl3
  • Average mass207.484 Da
  • Monoisotopic mass205.945679 Da
  • ChemSpider ID9129972

More details:

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

7,7,8-Trichlorbicyclo[4.2.0]octa-1,3,5-trien [German] [ACD/IUPAC Name]
7,7,8-Trichlorobicyclo[4.2.0]octa-1,3,5-triene [ACD/IUPAC Name]
7,7,8-Trichlorobicyclo[4.2.0]octa-1,3,5-triène [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene, 7,7,8-trichloro- [ACD/Index Name]
89185-25-1 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 258.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 167.1±22.9 °C
Index of Refraction: 1.612
Molar Refractivity: 48.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 338.44
ACD/KOC (pH 5.5): 2250.11
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 338.44
ACD/KOC (pH 7.4): 2250.11
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 139.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0303  (Modified Grain method)
    Subcooled liquid VP: 0.0443 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):  9.263
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.930E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1307
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0090  (months      )
   Biowin4 (Primary Survey Model) :   3.0931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1889
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1092
 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):  5.91 Pa (0.0443 mm Hg)
  Log Koa (Koawin est  ): 6.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-007 
       Octanol/air (Koa) model:  8.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.06E-005 
       Octanol/air (Koa) model:  6.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8405 E-12 cm3/molecule-sec
      Half-Life =     3.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2267
      Log Koc:  3.355 

 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 = 2.578 (BCF = 378.5)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.163  hours
    Half-Life from Model Lake :      209.8  hours   (8.743 days)

 Removal In Wastewater Treatment:
    Total removal:              45.61  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.87  percent
    Total to Air:                3.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            90.4         1000       
   Water     9.01            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  5.06            1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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