ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one | C26H20ClN5O

3-(4-Chlorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

  • Molecular FormulaC26H20ClN5O
  • Average mass453.923 Da
  • Monoisotopic mass453.135651 Da
  • ChemSpider ID21362344

More details:

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

3-(4-Chlorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-5-[2-(1H-indol-3-yl)éthyl]-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-[2-(1H-indol-3-yl)ethyl]-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-on [German] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazol-6(2H)-one, 3-(4-chlorophenyl)-4,5-dihydro-5-[2-(1H-indol-3-yl)ethyl]-4-(3-pyridinyl)- [ACD/Index Name]
1010902-46-1 [RN]
3-(4-chlorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
3-(4-chlorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 758.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.4±3.0 kJ/mol
    Flash Point: 412.3±32.9 °C
    Index of Refraction: 1.724
    Molar Refractivity: 128.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 670.11
    ACD/KOC (pH 5.5): 3631.79
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 694.15
    ACD/KOC (pH 7.4): 3762.09
    Polar Surface Area: 78 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 71.0±3.0 dyne/cm
    Molar Volume: 323.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-017  (Modified Grain method)
    Subcooled liquid VP: 5.55E-014 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):  4.066
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.568E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -19.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4593
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6462  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4482
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7963
 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):  7.4E-012 Pa (5.55E-014 mm Hg)
  Log Koa (Koawin est  ): 24.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+005 
       Octanol/air (Koa) model:  6.68E+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 = 263.8163 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.191 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.693E+006
      Log Koc:  6.826 

 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 = 2.762 (BCF = 577.5)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.392E+018  hours   (1.83E+017 days)
    Half-Life from Model Lake : 4.792E+019  hours   (1.996E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.8e-008        0.973        1000       
   Water     3.58            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.44            3.89e+004    0          
     Persistence Time: 8.58e+003 hr

    Click to predict properties on the Chemicalize site


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