Found 1218 results

Search term: MF = 'C_{25}H_{21}ClN_{4}O_{2}'
ChemSpider 2D Image | 4-(3-Chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C25H21ClN4O2

4-(3-Chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

  • Molecular FormulaC25H21ClN4O2
  • Average mass444.913 Da
  • Monoisotopic mass444.135315 Da
  • ChemSpider ID11984720

More details:

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

4-(3-Chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
4-(3-Chlorophényl)-3-(2-hydroxy-3,5-diméthylphényl)-5-(3-pyridinylméthyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
4-(3-Chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
4-(3-Chlorphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-pyridinylmethyl)-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-hydroxy-3,5-dimethylphenyl)-5-(3-pyridinylmethyl)- [ACD/Index Name]
pyrrolo[3,4-c]pyrazol-6(2H)-one, 4-(3-chlorophenyl)-4,5-dihydro-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-pyridinylmethyl)-
4-(3-chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-pyridylmethyl)-3-pyrrolino[3,4-d]pyrazol-6-one
4-(3-chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
4-(3-Chloro-phenyl)-3-(2-hydroxy-3,5-dimethyl-phenyl)-5-pyridin-3-ylmethyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
879965-05-6 [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: 679.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.3±3.0 kJ/mol
    Flash Point: 364.9±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 122.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 321.91
    ACD/KOC (pH 5.5): 2077.86
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 364.64
    ACD/KOC (pH 7.4): 2353.70
    Polar Surface Area: 82 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 321.6±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-017  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  15.62
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.295E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -20.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6340
   Biowin2 (Non-Linear Model)     :   0.0990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6476  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3483
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0844
 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):  3.6E-012 Pa (2.7E-014 mm Hg)
  Log Koa (Koawin est  ): 24.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+005 
       Octanol/air (Koa) model:  1.32E+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 =  80.3983 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 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    :  2.614E+006
      Log Koc:  6.417 

 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 = 2.809 (BCF = 644)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.485E+018  hours   (3.119E+017 days)
    Half-Life from Model Lake : 8.165E+019  hours   (3.402E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       1.91e-008       3.19         1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

    Click to predict properties on the Chemicalize site


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