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

Molecular FormulaC₂₃H₂₄ClN₃O₃
Average mass425.908 Da
Monoisotopic mass425.150604 Da
ChemSpider ID11985661

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

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

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

3-(5-Chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(4-isopropylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

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

pyrrolo[3,4-c]pyrazol-6(2H)-one, 3-(5-chloro-2-hydroxy-4-methylphenyl)-4,5-dihydro-5-(2-hydroxyethyl)-4-[4-(1-methylethyl)phenyl]-

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-[4-(methylethyl)phenyl]-3-pyrrolino[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

880401-97-8 [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:	659.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	101.9±3.0 kJ/mol
Flash Point:	352.4±31.5 °C
Index of Refraction:	1.646
Molar Refractivity:	115.7±0.3 cm³
#H bond acceptors:	6
#H bond donors:	3
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.78
ACD/LogD (pH 5.5):	3.59
ACD/BCF (pH 5.5):	316.02
ACD/KOC (pH 5.5):	2140.35
ACD/LogD (pH 7.4):	3.49
ACD/BCF (pH 7.4):	250.18
ACD/KOC (pH 7.4):	1694.45
Polar Surface Area:	89 Å²
Polarizability:	45.9±0.5 10^-24cm³
Surface Tension:	60.4±3.0 dyne/cm
Molar Volume:	318.9±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-018  (Modified Grain method)
    Subcooled liquid VP: 1.45E-015 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):  3.251
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -20.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9564
   Biowin2 (Non-Linear Model)     :   0.6936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0638  (months      )
   Biowin4 (Primary Survey Model) :   3.3054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0259
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0204
 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):  1.93E-013 Pa (1.45E-015 mm Hg)
  Log Koa (Koawin est  ): 24.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+007 
       Octanol/air (Koa) model:  4.18E+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 =  91.2265 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.407 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    :  2.039E+004
      Log Koc:  4.309 

 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 = 1.709 (BCF = 51.17)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.017E+018  hours   (3.757E+017 days)
    Half-Life from Model Lake : 9.837E+019  hours   (4.099E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       8.11e-007       2.81         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

Click to predict properties on the Chemicalize site

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

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