ChemSpider 2D Image | 1-(4-Chlorophenyl)-2-(4-methylphenyl)-1,2-ethanedione | C15H11ClO2

1-(4-Chlorophenyl)-2-(4-methylphenyl)-1,2-ethanedione

  • Molecular FormulaC15H11ClO2
  • Average mass258.700 Da
  • Monoisotopic mass258.044769 Da
  • ChemSpider ID2057583

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

1-(4-Chlorophenyl)-2-(4-methylphenyl)-1,2-ethanedione [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-(4-méthylphényl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1-(4-CHLOROPHENYL)-2-(4-METHYLPHENYL)ETHANE-1,2-DIONE
1-(4-Chlorphenyl)-2-(4-methylphenyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1,2-Ethanedione, 1-(4-chlorophenyl)-2-(4-methylphenyl)- [ACD/Index Name]
[86508-29-4] [RN]
1-(4-Chlorophenyl)-2-(4-methylphenyl)-ethane-1,2-dione
1-(4-Chlorophenyl)-2-(p-tolyl)ethane-1,2-dione
1-(4-Chloro-phenyl)-2-p-tolyl-ethane-1,2-dione
1,2-Ethanedione,1-(4-chlorophenyl)-2-(4-methylphenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02510245 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 413.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 174.5±27.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 759.66
    ACD/KOC (pH 5.5): 4013.72
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 759.66
    ACD/KOC (pH 7.4): 4013.72
    Polar Surface Area: 34 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 208.6±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  1.862
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -6.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4966
   Biowin2 (Non-Linear Model)     :   0.1088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0559
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7014
 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):  0.00604 Pa (4.53E-005 mm Hg)
  Log Koa (Koawin est  ): 11.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  0.0535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0382 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0266 E-12 cm3/molecule-sec
      Half-Life =     1.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.9
      Log Koc:  2.783 

 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 = 2.957 (BCF = 904.8)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+005  hours   (6209 days)
    Half-Life from Model Lake : 1.626E+006  hours   (6.774E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0399          42.6         1000       
   Water     9.39            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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