3-(4-Methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

Molecular FormulaC₂₄H₁₈N₄O₄
Average mass426.424 Da
Monoisotopic mass426.132813 Da
ChemSpider ID2164632

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Names and Synonyms

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

3-(4-Methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]

3-(4-Methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]

3-(4-Méthoxyphényl)-4-(2-nitrophényl)-5-phényl-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-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl- [ACD/Index Name]

pyrrolo[3,4-c]pyrazol-6(2H)-one, 4,5-dihydro-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl-

3-(4-methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-(4-methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl-3-pyrrolino[3,4-d]pyrazol-6-one

3-(4-Methoxy-phenyl)-4-(2-nitro-phenyl)-5-phenyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one

3-(4-methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

425614-14-8 [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:	1.4±0.1 g/cm³
Boiling Point:	664.5±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	97.7±3.0 kJ/mol
Flash Point:	355.7±31.5 °C
Index of Refraction:	1.685
Molar Refractivity:	116.7±0.3 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.15
ACD/LogD (pH 5.5):	4.62
ACD/BCF (pH 5.5):	1922.83
ACD/KOC (pH 5.5):	7802.62
ACD/LogD (pH 7.4):	4.62
ACD/BCF (pH 7.4):	1922.77
ACD/KOC (pH 7.4):	7802.39
Polar Surface Area:	104 Å²
Polarizability:	46.3±0.5 10^-24cm³
Surface Tension:	65.7±3.0 dyne/cm
Molar Volume:	307.1±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-015  (Modified Grain method)
    Subcooled liquid VP: 1.27E-012 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):  0.1285
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.200E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -15.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.7656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9969  (months      )
   Biowin4 (Primary Survey Model) :   3.4116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3247
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8367
 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):  1.69E-010 Pa (1.27E-012 mm Hg)
  Log Koa (Koawin est  ): 19.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+004 
       Octanol/air (Koa) model:  1.99E+007 
   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 =  70.2773 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.826 Hrs
   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    :  3.761E+004
      Log Koc:  4.575 

 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 = 2.746 (BCF = 557.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+014  hours   (5.536E+012 days)
    Half-Life from Model Lake : 1.449E+015  hours   (6.039E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       6.02e-005       3.65         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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3-(4-Methoxyphenyl)-4-(2-nitrophenyl)-5-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

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