3-(2-Hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

Molecular FormulaC₂₃H₂₅N₃O₆
Average mass439.461 Da
Monoisotopic mass439.174347 Da
ChemSpider ID12236488

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Names and Synonyms

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

3-(2-Hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]

3-(2-Hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]

3-(2-Hydroxyphényl)-5-(3-hydroxypropyl)-4-(3,4,5-triméthoxyphényl)-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-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]

pyrrolo[3,4-c]pyrazol-6(2H)-one, 4,5-dihydro-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-

3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-3-pyrrolino[3,4-d]pyrazol-6-one

3-(2-Hydroxy-phenyl)-5-(3-hydroxy-propyl)-4-(3,4,5-trimethoxy-phenyl)-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one

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

5-(3-hydroxypropyl)-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one

880398-84-5 [RN]

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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:	685.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	105.5±3.0 kJ/mol
Flash Point:	368.1±31.5 °C
Index of Refraction:	1.626
Molar Refractivity:	116.5±0.3 cm³
#H bond acceptors:	9
#H bond donors:	3
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	-0.38
ACD/LogD (pH 5.5):	1.16
ACD/BCF (pH 5.5):	4.52
ACD/KOC (pH 5.5):	102.46
ACD/LogD (pH 7.4):	1.13
ACD/BCF (pH 7.4):	4.17
ACD/KOC (pH 7.4):	94.53
Polar Surface Area:	117 Å²
Polarizability:	46.2±0.5 10^-24cm³
Surface Tension:	59.2±3.0 dyne/cm
Molar Volume:	329.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-019  (Modified Grain method)
    Subcooled liquid VP: 2.36E-016 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):  485.6
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -24.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4187
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2158  (months      )
   Biowin4 (Primary Survey Model) :   3.8196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5314
   Biowin6 (MITI Non-Linear Model):   0.1847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3155
 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):  3.15E-014 Pa (2.36E-016 mm Hg)
  Log Koa (Koawin est  ): 25.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+007 
       Octanol/air (Koa) model:  5.56E+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 = 233.0034 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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    :  4699
      Log Koc:  3.672 

 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 = -0.328 (BCF = 0.4697)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+022  hours   (2.214E+021 days)
    Half-Life from Model Lake : 5.796E+023  hours   (2.415E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.92e-009       1.1          1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site

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3-(2-Hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

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