ChemSpider 2D Image | {4-[(4R)-3-Methyl-5-oxo-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}acetic acid | C18H16N2O3

{4-[(4R)-3-Methyl-5-oxo-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}acetic acid

  • Molecular FormulaC18H16N2O3
  • Average mass308.331 Da
  • Monoisotopic mass308.116089 Da
  • ChemSpider ID128975

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{4-[(4R)-3-Methyl-5-oxo-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}acetic acid [ACD/IUPAC Name]
{4-[(4R)-3-Methyl-5-oxo-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}essigsäure [German] [ACD/IUPAC Name]
Acide {4-[(4R)-3-méthyl-5-oxo-4-phényl-4,5-dihydro-1H-pyrazol-1-yl]phényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[(4R)-4,5-dihydro-3-methyl-5-oxo-4-phenyl-1H-pyrazol-1-yl]- [ACD/Index Name]
2-(4-Carboxymethylphenyl)-4-phenyl-5-methyl-2,4-dihydropyrazol-3-one
90614-63-4 [RN]
Benzeneacetic acid, 4-(4,5-dihydro-3-methyl-5-oxo-4-phenyl-1H-pyrazol-1-yl)-, (R*,R*)-(-)-

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

MG 18949 [DBID]
MG-18949 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.64
ACD/KOC (pH 5.5): 32.50
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 243.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-008 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):  8.685
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.268E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -11.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9109
   Biowin2 (Non-Linear Model)     :   0.9026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7547  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0151
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0994
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 15.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9647 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1459
      Log Koc:  3.164 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+010  hours   (7.175E+008 days)
    Half-Life from Model Lake : 1.879E+011  hours   (7.828E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       6.97e-005       12.9         1000       
   Water     16              360          1000       
   Soil      83.1            720          1000       
   Sediment  0.929           3.24e+003    0          
     Persistence Time: 787 hr

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