ChemSpider 2D Image | 1-Chloro-3-(2-chlorophenyl)acetone | C9H8Cl2O

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

  • Molecular FormulaC9H8Cl2O
  • Average mass203.065 Da
  • Monoisotopic mass201.995224 Da
  • ChemSpider ID17258100

More details:

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

1-Chlor-3-(2-chlorphenyl)aceton [German] [ACD/IUPAC Name]
1-Chloro-3-(2-chlorophenyl)acetone [ACD/IUPAC Name]
1-Chloro-3-(2-chlorophényl)acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-chloro-3-(2-chlorophenyl)- [ACD/Index Name]
128426-51-7 [RN]
1-chloro-3-(2-chlorophenyl)propan-2-one
3-chloro-1-(2-chlorophenyl)propan-2-one
atoms 12 bonds 12
MFCD11500772

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 278.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.7±3.0 kJ/mol
    Flash Point: 116.0±22.3 °C
    Index of Refraction: 1.543
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.63
    ACD/KOC (pH 5.5): 633.69
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.63
    ACD/KOC (pH 7.4): 633.69
    Polar Surface Area: 17 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 159.2±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00433 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):  398.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4186
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2596
   Biowin6 (MITI Non-Linear Model):   0.0707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4503
 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):  0.577 Pa (0.00433 mm Hg)
  Log Koa (Koawin est  ): 6.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-006 
       Octanol/air (Koa) model:  1.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000188 
       Mackay model           :  0.000416 
       Octanol/air (Koa) model:  0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6378 E-12 cm3/molecule-sec
      Half-Life =     4.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.6
      Log Koc:  2.426 

 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 = 1.126 (BCF = 13.36)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      803.7  hours   (33.49 days)
    Half-Life from Model Lake :       8887  hours   (370.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.83  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            97.3         1000       
   Water     23.5            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 1e+003 hr

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