ChemSpider 2D Image | 2,2,5,6-Tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)bicyclo[2.2.1]heptane | C10H9Cl9

2,2,5,6-Tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)bicyclo[2.2.1]heptane

  • Molecular FormulaC10H9Cl9
  • Average mass448.255 Da
  • Monoisotopic mass443.790100 Da
  • ChemSpider ID10440991

More details:

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

2,2,5,6-Tetrachlor-7-(chlormethyl)-1,7-bis(dichlormethyl)bicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
2,2,5,6-Tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)bicyclo[2.2.1]heptane [ACD/IUPAC Name]
2,2,5,6-Tétrachloro-7-(chlorométhyl)-1,7-bis(dichlorométhyl)bicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane, 2,2,5,6-tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 489.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 253.8±24.7 °C
Index of Refraction: 1.578
Molar Refractivity: 87.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18491.84
ACD/KOC (pH 5.5): 39435.83
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18491.84
ACD/KOC (pH 7.4): 39435.83
Polar Surface Area: 0 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 264.3±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) =  6.98
    Log Kow (Exper. database match) =  5.96
       Exper. Ref:  Fisk,AT et al. (1999)
    Log Kow (Exper. database match) =  5.80
       Exper. Ref:  Fisk,AT et al. (1999)
    Log Kow (Exper. database match) =  5.77
       Exper. Ref:  Fisk,AT et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.01806
       log Kow used: 5.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039732 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.355E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (exp database)
  Log Kaw used:  -3.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0202
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0136  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.8352  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4037
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6059
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 8.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.000231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1601 E-12 cm3/molecule-sec
      Half-Life =     4.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.586E+005
      Log Koc:  5.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.575E-011  L/mol-sec
  Kb Half-Life at pH 8: 3.340E+008  years  
  Kb Half-Life at pH 7: 3.340E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.743 (BCF = 5532)
       log Kow used: 5.77 (expkow database)

 Volatilization from Water:
    Henry LC:  1.53E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      83.18  hours   (3.466 days)
    Half-Life from Model Lake :       1085  hours   (45.21 days)

 Removal In Wastewater Treatment:
    Total removal:              90.88  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.09  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.22            119          1000       
   Water     1.92            4.32e+003    1000       
   Soil      54.7            8.64e+003    1000       
   Sediment  43.1            3.89e+004    0          
     Persistence Time: 8.52e+003 hr

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