ChemSpider 2D Image | TCMDC-123495 | C16H12Cl2N2O

TCMDC-123495

  • Molecular FormulaC16H12Cl2N2O
  • Average mass319.185 Da
  • Monoisotopic mass318.032654 Da
  • ChemSpider ID1227348

More details:

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

2-(3-Chlorophenyl)-4-(4-chlorophenyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(3-Chlorophényl)-4-(4-chlorophényl)-5-méthyl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
2-(3-Chlorphenyl)-4-(4-chlorphenyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(3-chlorophenyl)-4-(4-chlorophenyl)-1,2-dihydro-5-methyl- [ACD/Index Name]
TCMDC-123495
2-(3-chlorophenyl)-4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
2-(3-chlorophenyl)-4-(4-chlorophenyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
2-(3-chlorophenyl)-4-(4-chlorophenyl)-5-methyl-3-pyrazolin-3-one
303996-82-9 [RN]
MFCD00140649 [MDL number]

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

MLS000594342 [DBID]
SMR000126522 [DBID]
ZINC01400712 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 459.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.4±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1629.35
    ACD/KOC (pH 5.5): 6930.38
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1629.35
    ACD/KOC (pH 7.4): 6930.38
    Polar Surface Area: 32 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 233.8±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.29E-007 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):  11.06
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  544.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -9.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2307
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.0565  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5319
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8115
 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):  3.05E-005 Pa (2.29E-007 mm Hg)
  Log Koa (Koawin est  ): 12.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0983 
       Octanol/air (Koa) model:  2.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.78 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2601 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.333 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.817E+004
      Log Koc:  4.259 

 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 = 1.944 (BCF = 87.94)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+008  hours   (5.85E+006 days)
    Half-Life from Model Lake : 1.532E+009  hours   (6.382E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000216        1.15         1000       
   Water     9.37            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.676           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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