ChemSpider 2D Image | 5,6-dichloroacenaphthene | C12H8Cl2

5,6-dichloroacenaphthene

  • Molecular FormulaC12H8Cl2
  • Average mass223.098 Da
  • Monoisotopic mass222.000305 Da
  • ChemSpider ID128554

More details:

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

224-133-0 [EINECS]
4208-97-3 [RN]
5,6-Dichlor-1,2-dihydroacenaphthylen [German] [ACD/IUPAC Name]
5,6-Dichloro-1,2-dihydroacenaphthylene [ACD/IUPAC Name]
5,6-Dichloro-1,2-dihydroacénaphtylène [French] [ACD/IUPAC Name]
5,6-dichloroacenaphthene
Acenaphthylene, 5,6-dichloro-1,2-dihydro- [ACD/Index Name]
2974-92-7 [RN]
5,6-DICHLORO-1,2-DIHYDROACENAPHTHALENE
5,6-Dichloro-acenaphthene
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 349.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 173.3±21.4 °C
    Index of Refraction: 1.701
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3288.36
    ACD/KOC (pH 5.5): 11456.41
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3288.36
    ACD/KOC (pH 7.4): 11456.41
    Polar Surface Area: 0 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 158.8±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000128  (Modified Grain method)
    Subcooled liquid VP: 0.000654 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):  0.05813
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-004  atm-m3/mole
   Group Method:   4.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.464E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -2.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3858
   Biowin2 (Non-Linear Model)     :   0.0458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1432  (months      )
   Biowin4 (Primary Survey Model) :   3.0581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0178
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5938
 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):  0.0872 Pa (0.000654 mm Hg)
  Log Koa (Koawin est  ): 7.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.000853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9010 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+004
      Log Koc:  4.224 

 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 = 3.489 (BCF = 3083)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       22.1  hours
    Half-Life from Model Lake :      366.3  hours   (15.26 days)

 Removal In Wastewater Treatment:
    Total removal:              87.52  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.62  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.283           17.2         1000       
   Water     5.44            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  41.5            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement