ChemSpider 2D Image | 3-(2-Hydroxyphenyl)-4-(3-pyridinyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C22H17N5O2

3-(2-Hydroxyphenyl)-4-(3-pyridinyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

  • Molecular FormulaC22H17N5O2
  • Average mass383.403 Da
  • Monoisotopic mass383.138214 Da
  • ChemSpider ID12246613

More details:

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

3-(2-Hydroxyphenyl)-4-(3-pyridinyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]
3-(2-Hydroxyphenyl)-4-(3-pyridinyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
3-(2-Hydroxyphényl)-4-(3-pyridinyl)-5-(3-pyridinylméthyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
3-(2-hydroxyphenyl)-4-(pyridin-3-yl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 4,5-dihydro-3-(2-hydroxyphenyl)-4-(3-pyridinyl)-5-(3-pyridinylmethyl)- [ACD/Index Name]
3-(2-hydroxyphenyl)-4-(3-pyridyl)-5-(3-pyridylmethyl)-3-pyrrolino[3,4-d]pyrazol-6-one
3-(2-hydroxyphenyl)-4-(pyridin-3-yl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
3-(2-Hydroxy-phenyl)-4-pyridin-3-yl-5-pyridin-3-ylmethyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
866247-78-1 [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: 696.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 375.2±31.5 °C
    Index of Refraction: 1.716
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.66
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 7.68
    ACD/KOC (pH 5.5): 141.19
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.69
    ACD/KOC (pH 7.4): 159.83
    Polar Surface Area: 95 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 78.7±3.0 dyne/cm
    Molar Volume: 270.3±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-016  (Modified Grain method)
    Subcooled liquid VP: 3.03E-013 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):  1.194e+004
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.927E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -23.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5818
   Biowin2 (Non-Linear Model)     :   0.1079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9257  (months      )
   Biowin4 (Primary Survey Model) :   3.5022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2715
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5117
 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):  4.04E-011 Pa (3.03E-013 mm Hg)
  Log Koa (Koawin est  ): 24.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E+004 
       Octanol/air (Koa) model:  1.07E+012 
   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 =  85.6661 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 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    :  6.027E+005
      Log Koc:  5.780 

 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 = 0.555 (BCF = 3.586)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.797E+021  hours   (1.999E+020 days)
    Half-Life from Model Lake : 5.233E+022  hours   (2.18E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.22e-011       3            1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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