ChemSpider 2D Image | 4-(3-Chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C23H24ClN3O3

4-(3-Chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

  • Molecular FormulaC23H24ClN3O3
  • Average mass425.908 Da
  • Monoisotopic mass425.150604 Da
  • ChemSpider ID12282853

More details:

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

4-(3-Chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
4-(3-Chlorophényl)-3-(2-hydroxyphényl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
4-(3-Chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
4-(3-Chlorphenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 4-(3-chlorophenyl)-4,5-dihydro-3-(2-hydroxyphenyl)-5-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
pyrrolo[3,4-c]pyrazol-6(2H)-one, 4-(3-chlorophenyl)-4,5-dihydro-3-(2-hydroxyphenyl)-5-[3-(1-methylethoxy)propyl]-
4-(3-Chloro-phenyl)-3-(2-hydroxy-phenyl)-5-(3-isopropoxy-propyl)-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-[3-(methylethoxy)propyl]-3-pyrrolino[3,4-d]pyrazol-6-one
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-[3-(propan-2-yloxy)propyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
879929-48-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 628.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 333.9±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 840.84
    ACD/KOC (pH 5.5): 4314.99
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 775.94
    ACD/KOC (pH 7.4): 3981.93
    Polar Surface Area: 78 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 327.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-015  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  2.692
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -17.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3410
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0448  (months      )
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2021
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2880
 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):  9.67E-011 Pa (7.25E-013 mm Hg)
  Log Koa (Koawin est  ): 21.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E+004 
       Octanol/air (Koa) model:  1.51E+009 
   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 = 111.2011 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 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    :  4.357E+004
      Log Koc:  4.639 

 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 = 2.433 (BCF = 270.9)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.593E+016  hours   (1.08E+015 days)
    Half-Life from Model Lake : 2.829E+017  hours   (1.179E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       5.14e-007       2.31         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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