3-(2-Hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-[3-(3-methylbutoxy)phenyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

Molecular FormulaC₂₇H₃₃N₃O₄
Average mass463.569 Da
Monoisotopic mass463.247101 Da
ChemSpider ID11983963

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Names and Synonyms

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

3-(2-Hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-[3-(3-methylbutoxy)phenyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]

3-(2-Hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-[3-(3-methylbutoxy)phenyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]

3-(2-Hydroxy-3,5-diméthylphényl)-5-(3-hydroxypropyl)-4-[3-(3-méthylbutoxy)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-(2-hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-[3-(3-methylbutoxy)phenyl]- [ACD/Index Name]

pyrrolo[3,4-c]pyrazol-6(2H)-one, 4,5-dihydro-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-[3-(3-methylbutoxy)phenyl]-

3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-(3-(isopentyloxy)phenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-[3-(3-methylbutoxy)phenyl]-3-pyrrolino[3,4-d]pyrazol-6-one

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

3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-[3-(3-methylbutoxy)phenyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

880399-21-3 [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:	1.2±0.1 g/cm³
Boiling Point:	673.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	103.9±3.0 kJ/mol
Flash Point:	361.0±31.5 °C
Index of Refraction:	1.607
Molar Refractivity:	131.3±0.3 cm³
#H bond acceptors:	7
#H bond donors:	3
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	2.96
ACD/LogD (pH 5.5):	3.89
ACD/BCF (pH 5.5):	535.19
ACD/KOC (pH 5.5):	3123.37
ACD/LogD (pH 7.4):	3.88
ACD/BCF (pH 7.4):	520.83
ACD/KOC (pH 7.4):	3039.58
Polar Surface Area:	99 Å²
Polarizability:	52.0±0.5 10^-24cm³
Surface Tension:	54.1±3.0 dyne/cm
Molar Volume:	380.1±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-020  (Modified Grain method)
    Subcooled liquid VP: 7.57E-017 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):  0.3145
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -20.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2528
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1290  (months      )
   Biowin4 (Primary Survey Model) :   3.4935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1999
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8184
 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):  1.01E-014 Pa (7.57E-017 mm Hg)
  Log Koa (Koawin est  ): 25.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+008 
       Octanol/air (Koa) model:  1.83E+013 
   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 = 147.4465 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 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    :  5.257E+004
      Log Koc:  4.721 

 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 = 2.409 (BCF = 256.7)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+019  hours   (2.109E+018 days)
    Half-Life from Model Lake : 5.523E+020  hours   (2.301E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       2.81e-006       1.74         1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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3-(2-Hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-[3-(3-methylbutoxy)phenyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

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