4-(2-Fluorophenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

Molecular FormulaC₂₆H₂₂FN₃O₃
Average mass443.470 Da
Monoisotopic mass443.164520 Da
ChemSpider ID12236235

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Names and Synonyms

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

4-(2-Fluorophenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]

4-(2-Fluorophényl)-3-(2-hydroxyphényl)-5-[2-(4-méthoxyphényl)éthyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]

4-(2-Fluorphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]

Pyrrolo[3,4-c]pyrazol-6(1H)-one, 4-(2-fluorophenyl)-4,5-dihydro-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]

pyrrolo[3,4-c]pyrazol-6(2H)-one, 4-(2-fluorophenyl)-4,5-dihydro-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-

4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-(4-methoxyphenethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-pyrrolino[3,4-d]pyrazol-6-one

4-(2-Fluoro-phenyl)-3-(2-hydroxy-phenyl)-5-[2-(4-methoxy-phenyl)-ethyl]-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one

4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

879967-77-8 [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:	1.3±0.1 g/cm³
Boiling Point:	664.5±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	101.3±3.0 kJ/mol
Flash Point:	355.7±31.5 °C
Index of Refraction:	1.652
Molar Refractivity:	121.4±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	2.78
ACD/LogD (pH 5.5):	4.12
ACD/BCF (pH 5.5):	794.34
ACD/KOC (pH 5.5):	4142.79
ACD/LogD (pH 7.4):	4.08
ACD/BCF (pH 7.4):	733.02
ACD/KOC (pH 7.4):	3822.98
Polar Surface Area:	78 Å²
Polarizability:	48.1±0.5 10^-24cm³
Surface Tension:	58.9±3.0 dyne/cm
Molar Volume:	332.0±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-017  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  0.5167
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.125E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -18.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2390
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1208
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7605
 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):  9.59E-012 Pa (7.19E-014 mm Hg)
  Log Koa (Koawin est  ): 23.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+005 
       Octanol/air (Koa) model:  2.82E+010 
   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 = 115.8659 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 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    :  1.308E+006
      Log Koc:  6.117 

 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 = 2.980 (BCF = 954.3)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.633E+016  hours   (4.014E+015 days)
    Half-Life from Model Lake : 1.051E+018  hours   (4.378E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       5.12e-007       2.22         1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 9e+003 hr

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4-(2-Fluorophenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

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