ChemSpider 2D Image | 5-[5-(4-Methoxyphenyl)-1-{[(4-methoxyphenyl)amino]acetyl}-3-pyrazolidinylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C25H27N5O6

5-[5-(4-Methoxyphenyl)-1-{[(4-methoxyphenyl)amino]acetyl}-3-pyrazolidinylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC25H27N5O6
  • Average mass493.512 Da
  • Monoisotopic mass493.196136 Da
  • ChemSpider ID4853686

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[5-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)amino]acetyl]-3-pyrazolidinylidene]-1,3-dimethyl- [ACD/Index Name]
5-[5-(4-Methoxyphenyl)-1-{[(4-methoxyphenyl)amino]acetyl}-3-pyrazolidinyliden]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[5-(4-Methoxyphenyl)-1-{[(4-methoxyphenyl)amino]acetyl}-3-pyrazolidinylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[5-(4-Méthoxyphényl)-1-{2-[(4-méthoxyphényl)amino]acétyl}-3-pyrazolidinylidène]-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[1-[2-(4-methoxyanilino)acetyl]-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-[5-(4-methoxyphenyl)-1-{[(4-methoxyphenyl)amino]acetyl}pyrazolidin-3-ylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
901270-32-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 633.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.9±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 130.0±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 2.19
    ACD/KOC (pH 5.5): 60.83
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 61.69
    Polar Surface Area: 121 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 364.1±3.0 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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  781.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-019  (Modified Grain method)
    Subcooled liquid VP: 1.07E-015 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):  149.7
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5980 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -25.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5427
   Biowin2 (Non-Linear Model)     :   0.1963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8574  (months      )
   Biowin4 (Primary Survey Model) :   3.1816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7695
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2284
 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):  1.43E-013 Pa (1.07E-015 mm Hg)
  Log Koa (Koawin est  ): 26.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+007 
       Octanol/air (Koa) model:  1.58E+014 
   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 = 167.1475 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3.658E+004
      Log Koc:  4.563 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.946E+024  hours   (2.061E+023 days)
    Half-Life from Model Lake : 5.395E+025  hours   (2.248E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.28e-012       1.44         1000       
   Water     45              1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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