ChemSpider 2D Image | pentachloro(chloromethyl)benzene | C7H2Cl6

pentachloro(chloromethyl)benzene

  • Molecular FormulaC7H2Cl6
  • Average mass298.809 Da
  • Monoisotopic mass295.828766 Da
  • ChemSpider ID87284

More details:

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

1,2,3,4,5-Pentachlor-6-(chlormethyl)benzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-(chloromethyl)benzene [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-(chlorométhyl)benzène [French] [ACD/IUPAC Name]
2,3,4,5,6-Pentachlorobenzyl chloride
2136-78-9 [RN]
Benzene, 1,2,3,4,5-pentachloro-6-(chloromethyl)- [ACD/Index Name]
Benzene, pentachloro(chloromethyl)-
pentachloro(chloromethyl)benzene
α,2,3,4,5,6-hexachlorotoluene
[2136-78-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_004947 [DBID]
NSC 85645 [DBID]
NSC85645 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 339.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 164.2±23.9 °C
Index of Refraction: 1.600
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8227.53
ACD/KOC (pH 5.5): 22087.17
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8227.53
ACD/KOC (pH 7.4): 22087.17
Polar Surface Area: 0 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 176.9±3.0 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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00013  (Modified Grain method)
    Subcooled liquid VP: 0.000638 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):  0.09072
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-004  atm-m3/mole
   Group Method:   1.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.634E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -1.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4182
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3327  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4893  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2006
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1973
 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):  0.0851 Pa (0.000638 mm Hg)
  Log Koa (Koawin est  ): 7.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-005 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3925 E-12 cm3/molecule-sec
      Half-Life =    27.252 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6530
      Log Koc:  3.815 

 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 = 3.933 (BCF = 8569)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.482  hours
    Half-Life from Model Lake :      226.6  hours   (9.44 days)

 Removal In Wastewater Treatment:
    Total removal:              92.27  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           654          1000       
   Water     1.42            4.32e+003    1000       
   Soil      51.8            8.64e+003    1000       
   Sediment  46.3            3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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