ChemSpider 2D Image | 4-(3-Ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(4-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C28H28N4O4

4-(3-Ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(4-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

  • Molecular FormulaC28H28N4O4
  • Average mass484.546 Da
  • Monoisotopic mass484.211060 Da
  • ChemSpider ID12002295

More details:

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

4-(3-Ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(4-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]
4-(3-Ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(4-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
4-(3-Éthoxy-4-propoxyphényl)-3-(2-hydroxyphényl)-5-(4-pyridinylméthyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 4-(3-ethoxy-4-propoxyphenyl)-4,5-dihydro-3-(2-hydroxyphenyl)-5-(4-pyridinylmethyl)- [ACD/Index Name]
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(4-pyridylmethyl)-3-pyrrolino[3,4-d]pyrazol-6-one
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
4-(3-Ethoxy-4-propoxy-phenyl)-3-(2-hydroxy-phenyl)-5-pyridin-4-ylmethyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
880790-49-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 720.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.0±3.0 kJ/mol
    Flash Point: 389.6±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 135.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 89.64
    ACD/KOC (pH 5.5): 788.60
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 115.91
    ACD/KOC (pH 7.4): 1019.72
    Polar Surface Area: 101 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 374.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-019  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  29.66
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -22.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9521
   Biowin2 (Non-Linear Model)     :   0.9300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8001  (months      )
   Biowin4 (Primary Survey Model) :   3.5293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0076
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2409
 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):  2.44E-013 Pa (1.83E-015 mm Hg)
  Log Koa (Koawin est  ): 26.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+007 
       Octanol/air (Koa) model:  3.48E+013 
   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 = 145.5364 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.956E+006
      Log Koc:  6.291 

 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 = 2.331 (BCF = 214.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.592E+020  hours   (3.58E+019 days)
    Half-Life from Model Lake : 9.373E+021  hours   (3.905E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       8.6e-009        1.76         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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