ChemSpider 2D Image | Isopropyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C24H23FN4O3

Isopropyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC24H23FN4O3
  • Average mass434.463 Da
  • Monoisotopic mass434.175415 Da
  • ChemSpider ID2967575

More details:

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

4-[3-(4-Fluorophényl)-1-phényl-1H-pyrazol-4-yl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-1,2,3,4-tetrahydro-6-methyl-2-oxo-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Isopropyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Isopropyl-4-[3-(4-fluorphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
956205-88-2 [RN]
isopropyl 4-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
methylethyl 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
propan-2-yl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
propan-2-yl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 118.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 497.08
    ACD/KOC (pH 5.5): 2962.81
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 496.69
    ACD/KOC (pH 7.4): 2960.51
    Polar Surface Area: 85 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 330.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.02E-011 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):  0.6868
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -17.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0330
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9943  (months      )
   Biowin4 (Primary Survey Model) :   3.4682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1963
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0997
 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):  9.36E-009 Pa (7.02E-011 mm Hg)
  Log Koa (Koawin est  ): 21.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  5.24E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5261 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.137E+005
      Log Koc:  5.330 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.396 (BCF = 249.1)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+016  hours   (4.237E+014 days)
    Half-Life from Model Lake : 1.109E+017  hours   (4.623E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.26e-008       1.56         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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