3-(5-Chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

Molecular FormulaC₂₄H₁₈ClFN₄O₂
Average mass448.877 Da
Monoisotopic mass448.110229 Da
ChemSpider ID11986459

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Names and Synonyms

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

3-(5-Chlor-2-hydroxy-4-methylphenyl)-4-(2-fluorphenyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]

3-(5-Chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]

3-(5-Chloro-2-hydroxy-4-méthylphényl)-4-(2-fluorophényl)-5-(3-pyridinylméthyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]

3-(5-Chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

Pyrrolo[3,4-c]pyrazol-6(1H)-one, 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-4,5-dihydro-5-(3-pyridinylmethyl)- [ACD/Index Name]

pyrrolo[3,4-c]pyrazol-6(2H)-one, 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-4,5-dihydro-5-(3-pyridinylmethyl)-

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-pyridylmethyl)-3-pyrrolino[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

3-(5-Chloro-2-hydroxy-4-methyl-phenyl)-4-(2-fluoro-phenyl)-5-pyridin-3-ylmethyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one

880790-19-2 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.5±0.1 g/cm³
Boiling Point:	679.3±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:	364.6±31.5 °C
Index of Refraction:	1.687
Molar Refractivity:	117.9±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.26
ACD/LogD (pH 5.5):	3.45
ACD/BCF (pH 5.5):	238.23
ACD/KOC (pH 5.5):	1674.75
ACD/LogD (pH 7.4):	3.42
ACD/BCF (pH 7.4):	219.43
ACD/KOC (pH 7.4):	1542.61
Polar Surface Area:	82 Å²
Polarizability:	46.8±0.5 10^-24cm³
Surface Tension:	69.1±3.0 dyne/cm
Molar Volume:	309.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-017  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  29.16
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -20.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2325
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3068  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3842
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7126
 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):  9.29E-012 Pa (6.97E-014 mm Hg)
  Log Koa (Koawin est  ): 24.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+005 
       Octanol/air (Koa) model:  5.6E+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 =  82.2021 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 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    :  2.668E+006
      Log Koc:  6.426 

 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 = 2.142 (BCF = 138.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.129E+018  hours   (2.97E+017 days)
    Half-Life from Model Lake : 7.777E+019  hours   (3.24E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       7.81e-009       3.12         1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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3-(5-Chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-pyridinylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

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