ChemSpider 2D Image | 1,3,5,8-Tetrachloronaphthalene | C10H4Cl4

1,3,5,8-Tetrachloronaphthalene

  • Molecular FormulaC10H4Cl4
  • Average mass265.951 Da
  • Monoisotopic mass263.906708 Da
  • ChemSpider ID82712

More details:

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

1,3,5,8-Tetrachlornaphthalin [German] [ACD/IUPAC Name]
1,3,5,8-Tétrachloronaphtalène [French] [ACD/IUPAC Name]
1,3,5,8-Tetrachloronaphthalene [ACD/IUPAC Name]
Naphthalene, 1,3,5,8-tetrachloro
Naphthalene, 1,3,5,8-tetrachloro- [ACD/Index Name]
1,3,5,8- tetrachloro- naphthalene
31604-28-1 [RN]
32920-32-4 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 349.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 172.3±23.9 °C
Index of Refraction: 1.666
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12302.14
ACD/KOC (pH 5.5): 29457.56
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12302.14
ACD/KOC (pH 7.4): 29457.56
Polar Surface Area: 0 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 171.4±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) =  5.75
    Log Kow (Exper. database match) =  5.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000359 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):  0.2321
       log Kow used: 5.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-004  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.730E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (exp database)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.947
      Log Koa (experimental database):  8.280

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1087
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7850  (months      )
   Biowin4 (Primary Survey Model) :   2.8027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0215
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1547
 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):  0.0479 Pa (0.000359 mm Hg)
  Log Koa (Exp database): 8.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  4.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.00373 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9112 E-12 cm3/molecule-sec
      Half-Life =    11.738 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+004
      Log Koc:  4.129 

 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 = 4.355 (BCF = 2.266e+004)
       log Kow used: 5.76 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.586  hours
    Half-Life from Model Lake :      208.6  hours   (8.691 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.79  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             282          1000       
   Water     3.53            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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