ChemSpider 2D Image | 1653604 | C10Cl8

1653604

  • Molecular FormulaC10Cl8
  • Average mass403.731 Da
  • Monoisotopic mass399.750824 Da
  • ChemSpider ID15827

More details:






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

1653604
218-778-7 [EINECS]
2234-13-1 [RN]
MFCD00145026 [MDL number]
Naphthalene, 1,2,3,4,5,6,7,8-octachloro- [ACD/Index Name]
Octachlornaphthalin [German] [ACD/IUPAC Name]
Octachloronaphtalène [French] [ACD/IUPAC Name]
Octachloronaphthalene [ACD/IUPAC Name]
Octachloronaphthalene solution
[2234-13-1]
More...

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

BQ6EO9GJXE [DBID]
BRN 1653604 [DBID]
HSDB 5457 [DBID]
NSC 243655 [DBID]
NSC 33945 [DBID]
NSC243655 [DBID]
NSC33945 [DBID]
UNII:BQ6EO9GJXE [DBID]
UNII-BQ6EO9GJXE [DBID]
ZINC01665976 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 424.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 214.2±24.7 °C
Index of Refraction: 1.685
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 112590.88
ACD/KOC (pH 5.5): 143695.94
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 112590.88
ACD/KOC (pH 7.4): 143695.94
Polar Surface Area: 0 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 219.2±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) =  8.33
    Log Kow (Exper. database match) =  8.50
       Exper. Ref:  LEI,YD ET AL. (2000)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-008  (Modified Grain method)
    MP  (exp database):  197.5 deg C
    BP  (exp database):  440-442 @ 7.4 mm Hg deg C
    VP  (exp database):  1.10E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 5.59E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001599
       log Kow used: 8.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8e-005 mg/L (22 deg C)
        Exper. Ref:  OPPERHUIZEN,A (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035755 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  OPPERHUIZEN,A (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-005  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.854E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.50  (exp database)
  Log Kaw used:  -2.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.209
      Log Koa (experimental database):  11.050

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9040
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6542  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9425  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4396
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3821
 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):  7.45E-005 Pa (5.59E-007 mm Hg)
  Log Koa (Exp database): 11.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.688 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0384 E-12 cm3/molecule-sec
      Half-Life =   278.258 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+005
      Log Koc:  5.029 

 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 = 3.375 (BCF = 2371)
       log Kow used: 8.50 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.58  hours
    Half-Life from Model Lake :      316.7  hours   (13.19 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.134           6.68e+003    1000       
   Water     0.665           4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  52.9            3.89e+004    0          
     Persistence Time: 1.27e+004 hr




                    

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