ChemSpider 2D Image | 2,2-Dichloro-1(2H)-acenaphthylenone | C12H6Cl2O

2,2-Dichloro-1(2H)-acenaphthylenone

  • Molecular FormulaC12H6Cl2O
  • Average mass237.081 Da
  • Monoisotopic mass235.979568 Da
  • ChemSpider ID244685

More details:

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

1(2H)-Acenaphthylenone, 2,2-dichloro- [ACD/Index Name]
2,2-Dichlor-1(2H)-acenaphthylenon [German] [ACD/IUPAC Name]
2,2-Dichloro-1(2H)-acenaphthylenone [ACD/IUPAC Name]
2,2-Dichloro-1(2H)-acénaphtylénone [French] [ACD/IUPAC Name]
13152-85-7 [RN]
13175-10-5 [RN]
2,2-dichloro-1,2-dihydroacenaphthylen-1-one
2,2-dichloroacenaphthylen-1(2h)-one
2,2-dichloroacenaphthylen-1-one
MFCD19303028

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

NSC127037 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 362.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 153.3±28.5 °C
    Index of Refraction: 1.702
    Molar Refractivity: 61.3±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 267.67
    ACD/KOC (pH 5.5): 1902.29
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 267.67
    ACD/KOC (pH 7.4): 1902.29
    Polar Surface Area: 17 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 158.3±5.0 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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000174 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):  1.02
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.331E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -5.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2348
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0943  (months      )
   Biowin4 (Primary Survey Model) :   3.1288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4919
 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):  0.0232 Pa (0.000174 mm Hg)
  Log Koa (Koawin est  ): 9.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00465 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.0805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7673 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 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 = 1.459 (BCF = 28.78)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+004  hours   (861.6 days)
    Half-Life from Model Lake : 2.257E+005  hours   (9405 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.118           11.8         1000       
   Water     10.7            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  2.5             1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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