ChemSpider 2D Image | 1,2,3,4,5,6-Hexachloro-7-methoxynaphthalene | C11H4Cl6O

1,2,3,4,5,6-Hexachloro-7-methoxynaphthalene

  • Molecular FormulaC11H4Cl6O
  • Average mass364.867 Da
  • Monoisotopic mass361.839325 Da
  • ChemSpider ID66559

More details:

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

1,2,3,4,5,6-Hexachlor-7-methoxynaphthalin [German] [ACD/IUPAC Name]
1,2,3,4,5,6-Hexachloro-7-méthoxynaphtalène [French] [ACD/IUPAC Name]
1,2,3,4,5,6-Hexachloro-7-methoxynaphthalene [ACD/IUPAC Name]
1506-15-6 [RN]
216-135-5 [EINECS]
3,4,5,6,7,8-Hexachloro-2-naphthyl methyl ether
Naphthalene, 1,2,3,4,5,6-hexachloro-7-methoxy- [ACD/Index Name]
1,2,3,4,5,6-HEXACHLORO-7-METHOXYNAPHTHA- LENE, TECH.
1,2,3,4,5,6-HEXACHLORO-7-METHOXYNAPHTHA-LENE
Naphthalene,1,2,3,4,5,6-hexachloro-7-methoxy-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 428.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 161.1±27.4 °C
Index of Refraction: 1.652
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76460.34
ACD/KOC (pH 5.5): 108929.05
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 76460.34
ACD/KOC (pH 7.4): 108929.05
Polar Surface Area: 9 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 219.3±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.004208
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-006  atm-m3/mole
   Group Method:   1.14E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.302E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -3.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3888
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0951  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4064  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1325
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5745
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 10.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.0154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4076 E-12 cm3/molecule-sec
      Half-Life =     7.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.784E+004
      Log Koc:  4.445 

 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 = 4.650 (BCF = 4.465e+004)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.76  hours
    Half-Life from Model Lake :      288.5  hours   (12.02 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           182          1000       
   Water     0.789           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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