ChemSpider 2D Image | B-9-1679 | C10H9Cl9

B-9-1679

  • Molecular FormulaC10H9Cl9
  • Average mass448.255 Da
  • Monoisotopic mass443.790100 Da
  • ChemSpider ID96885

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2R,3R,5R,6R,7R)-2,3,5,6-Tetrachlor-7-(chlormethyl)-1,7-bis(dichlormethyl)bicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
(2R,3R,5R,6R,7R)-2,3,5,6-Tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)bicyclo[2.2.1]heptane [ACD/IUPAC Name]
(2R,3R,5R,6R,7R)-2,3,5,6-Tétrachloro-7-(chlorométhyl)-1,7-bis(dichlorométhyl)bicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
2N53S35030
66860-80-8 [RN]
B-9-1679
Bicyclo[2.2.1]heptane, 2,3,5,6-tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)-, (2R,3R,5R,6R,7R)- [ACD/Index Name]
UNII:2N53S35030
(2R,3R,5R,6R,7R)-rel-2,3,5,6-Tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)bicyclo(2.2.1)heptane
2,3,5,6,8,8,9,10,10-nonachlorobornane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 502.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 262.8±26.1 °C
Index of Refraction: 1.575
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16596.79
ACD/KOC (pH 5.5): 36498.97
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16596.79
ACD/KOC (pH 7.4): 36498.97
Polar Surface Area: 0 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 265.1±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) =  6.23
    Log Kow (Exper. database match) =  5.84
       Exper. Ref:  Fisk,AT et al. (1999)
    Log Kow (Exper. database match) =  5.93
       Exper. Ref:  Fisk,AT et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-007  (Modified Grain method)
    Subcooled liquid VP: 4.91E-006 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):  0.01318
       log Kow used: 5.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084057 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:   1.51E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (exp database)
  Log Kaw used:  -3.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8362
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2257  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9886  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4661
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0728
 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):  0.000655 Pa (4.91E-006 mm Hg)
  Log Koa (Koawin est  ): 9.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00458 
       Octanol/air (Koa) model:  0.000334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  0.026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0880 E-12 cm3/molecule-sec
      Half-Life =     5.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.789E+005
      Log Koc:  5.253 

 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 = 3.866 (BCF = 7347)
       log Kow used: 5.93 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.209E+009  hours   (3.421E+008 days)
    Half-Life from Model Lake : 8.956E+010  hours   (3.731E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       1.94e-007       123          1000       
   Water     1.28            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  36.9            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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