ChemSpider 2D Image | 2-Chloro-1,3-bis(3-methylphenyl)-1,3-propanedione | C17H15ClO2

2-Chloro-1,3-bis(3-methylphenyl)-1,3-propanedione

  • Molecular FormulaC17H15ClO2
  • Average mass286.753 Da
  • Monoisotopic mass286.076050 Da
  • ChemSpider ID12539561

More details:

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

1,3-Propanedione, 2-chloro-1,3-bis(3-methylphenyl)- [ACD/Index Name]
2-Chlor-1,3-bis(3-methylphenyl)-1,3-propandion [German] [ACD/IUPAC Name]
2-Chloro-1,3-bis(3-methylphenyl)-1,3-propanedione [ACD/IUPAC Name]
2-Chloro-1,3-bis(3-méthylphényl)-1,3-propanedione [French] [ACD/IUPAC Name]
832738-25-7 [RN]
1,3-bis(3-methylphenyl)-2-chloropropane-1,3-dione
2-chloro-1,3-bis(3-methylphenyl)propane-1,3-dione
2-Chloro-1,3-di-m-tolyl-propane-1,3-dione

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 448.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 189.0±27.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 61.49
    ACD/KOC (pH 5.5): 319.34
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 3.35
    ACD/KOC (pH 7.4): 17.41
    Polar Surface Area: 34 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 241.2±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-005 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):  8.5
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.417E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -7.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6226
   Biowin2 (Non-Linear Model)     :   0.0649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1976  (months      )
   Biowin4 (Primary Survey Model) :   3.1519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1936
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6352
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.0659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0445 E-12 cm3/molecule-sec
      Half-Life =     2.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1486
      Log Koc:  3.172 

 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 = 1.378 (BCF = 23.89)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+006  hours   (7.364E+004 days)
    Half-Life from Model Lake : 1.928E+007  hours   (8.033E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00283         50.9         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.57            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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