ChemSpider 2D Image | 1-(2,4-dimethylphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one | C17H16N2O

1-(2,4-dimethylphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one

  • Molecular FormulaC17H16N2O
  • Average mass264.322 Da
  • Monoisotopic mass264.126251 Da
  • ChemSpider ID6383899

More details:

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

1-(2,4-dimethylphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one
1003751-09-4 [RN]
2-(2,4-Dimethylphenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2-(2,4-Dimethylphenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(2,4-Diméthylphényl)-5-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(2,4-dimethylphenyl)-2,4-dihydro-5-phenyl- [ACD/Index Name]
[1003751-09-4] [RN]
1-(2,4-Dimethylphenyl)-3-phenyl-1H-pyrazol-5(4H)-one
1-(2,4-Dimethylphenyl)-3-phenyl-1H-pyrazole-5(4H)-one
100375-10-8 [RN]
More...

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

ZINC06775556 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 408.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.0±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 80.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 405.15
    ACD/KOC (pH 5.5): 2559.27
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 405.21
    ACD/KOC (pH 7.4): 2559.68
    Polar Surface Area: 33 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 231.8±7.0 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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-006 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):  1.355
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8591
   Biowin2 (Non-Linear Model)     :   0.9010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0942
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5727
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 11.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.0667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7778 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+004
      Log Koc:  4.165 

 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 = 3.053 (BCF = 1129)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+005  hours   (5938 days)
    Half-Life from Model Lake : 1.555E+006  hours   (6.478E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0535          10.8         1000       
   Water     9.38            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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