ChemSpider 2D Image | 2-Chloro-1-(3-chlorophenyl)ethanone | C8H6Cl2O

2-Chloro-1-(3-chlorophenyl)ethanone

  • Molecular FormulaC8H6Cl2O
  • Average mass189.039 Da
  • Monoisotopic mass187.979568 Da
  • ChemSpider ID146966

More details:

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

21886-56-6 [RN]
2-Chlor-1-(3-chlorphenyl)ethanon [German] [ACD/IUPAC Name]
2-chloro-1-(3-chlorophenyl)ethan-1-one
2-Chloro-1-(3-chlorophenyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(3-chlorophényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(3-chlorophenyl)- [ACD/Index Name]
��,3-Dichloroacetophenone
??,3-Dichloroacetophenone
[21886-56-6] [RN]
1,4-Dichloropyrrolo[3,4-c]pyrrole [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 283.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 118.2±22.3 °C
    Index of Refraction: 1.551
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.08
    ACD/KOC (pH 5.5): 706.43
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.08
    ACD/KOC (pH 7.4): 706.43
    Polar Surface Area: 17 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 144.3±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00599  (Modified Grain method)
    Subcooled liquid VP: 0.01 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):  316.1
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  617.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-006  atm-m3/mole
   Group Method:   2.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.713E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -3.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3706
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3570
   Biowin6 (MITI Non-Linear Model):   0.1144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3285
 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):  1.33 Pa (0.01 mm Hg)
  Log Koa (Koawin est  ): 6.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  8.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-005 
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  6.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8443 E-12 cm3/molecule-sec
      Half-Life =    12.668 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.441 (BCF = 2.758)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      287.9  hours   (11.99 days)
    Half-Life from Model Lake :       3256  hours   (135.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.20  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       2.52            304          1000       
   Water     21.7            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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