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ChemSpider 2D Image | 5-[2-(1H-Indol-3-yl)ethyl]-3-phenyl-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C26H21N5O

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

  • Molecular FormulaC26H21N5O
  • Average mass419.478 Da
  • Monoisotopic mass419.174622 Da
  • ChemSpider ID17490589

More details:

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

5-[2-(1H-Indol-3-yl)ethyl]-3-phenyl-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]
5-[2-(1H-Indol-3-yl)ethyl]-3-phenyl-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
5-[2-(1H-Indol-3-yl)éthyl]-3-phényl-4-(3-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 4,5-dihydro-5-[2-(1H-indol-3-yl)ethyl]-3-phenyl-4-(3-pyridinyl)- [ACD/Index Name]
5-(2-indol-3-ylethyl)-3-phenyl-4-(3-pyridyl)-3-pyrrolino[3,4-d]pyrazol-6-one
5-[2-(1H-indol-3-yl)ethyl]-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
5-[2-(1H-indol-3-yl)ethyl]-3-phenyl-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
5-[2-(1H-Indol-3-yl)-ethyl]-3-phenyl-4-pyridin-3-yl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
929817-14-1 [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: 742.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.2±3.0 kJ/mol
    Flash Point: 402.7±32.9 °C
    Index of Refraction: 1.723
    Molar Refractivity: 123.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 252.72
    ACD/KOC (pH 5.5): 1797.06
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 266.95
    ACD/KOC (pH 7.4): 1898.24
    Polar Surface Area: 78 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 311.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-016  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  23.77
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -19.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.6181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9509  (months      )
   Biowin4 (Primary Survey Model) :   3.3656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3437
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2713
 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):  2.35E-011 Pa (1.76E-013 mm Hg)
  Log Koa (Koawin est  ): 23.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+005 
       Octanol/air (Koa) model:  1.11E+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 = 266.2147 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.928 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    :  4.132E+006
      Log Koc:  6.616 

 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 = 2.265 (BCF = 184.2)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.131E+018  hours   (1.305E+017 days)
    Half-Life from Model Lake : 3.416E+019  hours   (1.423E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       2.13e-008       0.964        1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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