ChemSpider 2D Image | 5-{[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C23H20N4O4

5-{[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC23H20N4O4
  • Average mass416.429 Da
  • Monoisotopic mass416.148468 Da
  • ChemSpider ID1162518

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[3-[4-(1-methylethoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]methylene]- [ACD/Index Name]
5-{[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-{[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-{[3-(4-Isopropoxyphényl)-1-phényl-1H-pyrazol-4-yl]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-{[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-2,6-dihydroxy-5-({1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-4-yl}methylidene)pyrimidin-4(5H)-one
380556-49-0 [RN]
5-({1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-4-yl}methylidene)-1,3-diazinane-2,4,6-trione
5-({1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-4-yl}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
5-({3-[4-(methylethoxy)phenyl]-1-phenylpyrazol-4-yl}methylene)-1,3-dihydropyrimidine-2,4,6-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01467587 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 115.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 94.33
    ACD/KOC (pH 5.5): 891.72
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 23.91
    ACD/KOC (pH 7.4): 226.00
    Polar Surface Area: 102 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 310.0±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  793.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-020  (Modified Grain method)
    Subcooled liquid VP: 4.87E-016 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):  3.177
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -20.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8093
   Biowin2 (Non-Linear Model)     :   0.7582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2428  (months      )
   Biowin4 (Primary Survey Model) :   3.3289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2930
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1205
 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):  6.49E-014 Pa (4.87E-016 mm Hg)
  Log Koa (Koawin est  ): 24.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E+007 
       Octanol/air (Koa) model:  4.09E+011 
   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 =  67.7428 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2.479E+004
      Log Koc:  4.394 

 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 = 1.898 (BCF = 79.13)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.473E+019  hours   (1.447E+018 days)
    Half-Life from Model Lake : 3.789E+020  hours   (1.579E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       9.72e-007       2.94         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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