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

Molecular FormulaC₂₃H₂₄ClN₃O₅
Average mass457.907 Da
Monoisotopic mass457.140442 Da
ChemSpider ID11985680

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

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

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

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

pyrrolo[3,4-c]pyrazol-6(2H)-one, 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-4,5-dihydro-5-(3-hydroxypropyl)-

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-(3-hydroxypropyl)-3-pyrrolino[3,4-d]pyrazol-6-one

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-(3-hydroxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

879965-52-3 [RN]

Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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:	727.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization:	111.5±3.0 kJ/mol
Flash Point:	393.6±32.9 °C
Index of Refraction:	1.658
Molar Refractivity:	119.4±0.3 cm³
#H bond acceptors:	8
#H bond donors:	4
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	1.05
ACD/LogD (pH 5.5):	2.27
ACD/BCF (pH 5.5):	31.29
ACD/KOC (pH 5.5):	408.92
ACD/LogD (pH 7.4):	2.17
ACD/BCF (pH 7.4):	24.62
ACD/KOC (pH 7.4):	321.69
Polar Surface Area:	119 Å²
Polarizability:	47.3±0.5 10^-24cm³
Surface Tension:	66.6±3.0 dyne/cm
Molar Volume:	324.3±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-020  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  18.82
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.770E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -25.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1342
   Biowin2 (Non-Linear Model)     :   0.9499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0662  (months      )
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2383
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4533
 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):  3.52E-015 Pa (2.64E-017 mm Hg)
  Log Koa (Koawin est  ): 28.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+008 
       Octanol/air (Koa) model:  5.57E+015 
   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 = 126.2337 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 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    :  1.653E+004
      Log Koc:  4.218 

 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 = 0.840 (BCF = 6.911)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+024  hours   (7.007E+022 days)
    Half-Life from Model Lake : 1.835E+025  hours   (7.644E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       3.27e-010       2.03         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

Click to predict properties on the Chemicalize site

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

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