ChemSpider 2D Image | Isopropyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C27H30N4O4

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

  • Molecular FormulaC27H30N4O4
  • Average mass474.552 Da
  • Monoisotopic mass474.226715 Da
  • ChemSpider ID2974823

More details:

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]-, 1-methylethyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-[1-phényl-3-(4-propoxyphényl)-1H-pyrazol-4-yl]-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Isopropyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Isopropyl-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
956262-23-0 [RN]
methylethyl 4-methyl-2-oxo-6-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,3,6-trihydropyrimidine-5-carboxylate
propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

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

NCGC00100006-01 [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: 617.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.1±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 133.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1519.84
    ACD/KOC (pH 5.5): 6593.68
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1518.77
    ACD/KOC (pH 7.4): 6589.02
    Polar Surface Area: 94 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 381.7±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-015  (Modified Grain method)
    Subcooled liquid VP: 3.5E-012 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):  0.07023
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.366E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -18.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9558
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0508
 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):  4.67E-010 Pa (3.5E-012 mm Hg)
  Log Koa (Koawin est  ): 23.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+003 
       Octanol/air (Koa) model:  4.26E+010 
   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 = 126.8382 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.576E+005
      Log Koc:  5.197 

 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 = 3.061 (BCF = 1150)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+017  hours   (4.967E+015 days)
    Half-Life from Model Lake :   1.3E+018  hours   (5.418E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       3.49e-008       1.01         1000       
   Water     8.69            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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