ChemSpider 2D Image | 1-(4,5-Dichloro-2-methylphenyl)ethanone | C9H8Cl2O

1-(4,5-Dichloro-2-methylphenyl)ethanone

  • Molecular FormulaC9H8Cl2O
  • Average mass203.065 Da
  • Monoisotopic mass201.995224 Da
  • ChemSpider ID9313281

More details:

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

1-(4,5-Dichlor-2-methylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4,5-Dichloro-2-methylphenyl)ethanone [ACD/IUPAC Name]
1-(4,5-Dichloro-2-méthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4,5-dichloro-2-methylphenyl)- [ACD/Index Name]
1-(4,5-dichloro-2-methylphenyl)ethan-1-one
1-(4,5-dichloro-2-methyl-phenyl)-ethanone
2-methyl-4,5-dichloroacetophenone
4,5-dichloro-2-methylacetophenone
4',5'-Dichloro-2'-methylacetophenone
53803-91-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 306.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 128.5±28.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 50.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 364.34
    ACD/KOC (pH 5.5): 2372.08
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.34
    ACD/KOC (pH 7.4): 2372.08
    Polar Surface Area: 17 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 161.1±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00513  (Modified Grain method)
    Subcooled liquid VP: 0.0106 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):  42.45
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-006  atm-m3/mole
   Group Method:   8.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.229E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -3.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3475
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2399  (months      )
   Biowin4 (Primary Survey Model) :   3.1333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0026
 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):  1.41 Pa (0.0106 mm Hg)
  Log Koa (Koawin est  ): 7.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  3.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-005 
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.000262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1911 E-12 cm3/molecule-sec
      Half-Life =     8.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.5
      Log Koc:  2.311 

 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 = 1.163 (BCF = 14.54)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      99.84  hours   (4.16 days)
    Half-Life from Model Lake :       1209  hours   (50.36 days)

 Removal In Wastewater Treatment:
    Total removal:              13.65  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.05  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            216          1000       
   Water     13.9            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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