ChemSpider 2D Image | Methyl 4-[3-(2-hydroxyphenyl)-5-(4-methoxybenzyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate | C27H23N3O5

Methyl 4-[3-(2-hydroxyphenyl)-5-(4-methoxybenzyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate

  • Molecular FormulaC27H23N3O5
  • Average mass469.489 Da
  • Monoisotopic mass469.163757 Da
  • ChemSpider ID12002194

More details:

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

4-[3-(2-Hydroxyphényl)-5-(4-méthoxybenzyl)-6-oxo-1,4,5,6-tétrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1,4,5,6-tetrahydro-3-(2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-6-oxopyrrolo[3,4-c]pyrazol-4-yl]-, methyl ester [ACD/Index Name]
benzoic acid, 4-[2,4,5,6-tetrahydro-3-(2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-6-oxopyrrolo[3,4-c]pyrazol-4-yl]-, methyl ester
Methyl 4-[3-(2-hydroxyphenyl)-5-(4-methoxybenzyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate [ACD/IUPAC Name]
Methyl-4-[3-(2-hydroxyphenyl)-5-(4-methoxybenzyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoat [German] [ACD/IUPAC Name]
4-[3-(2-Hydroxy-phenyl)-5-(4-methoxy-benzyl)-6-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazol-4-yl]-benzoic acid methyl ester
881217-59-0 [RN]
methyl 4-(3-(2-hydroxyphenyl)-5-(4-methoxybenzyl)-6-oxo-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl)benzoate
methyl 4-[3-(2-hydroxyphenyl)-5-(4-methoxybenzyl)-6-oxo-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
methyl 4-{3-(2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-6-oxo-3-pyrrolino[3,4-d]pyrazol-4-yl}benzoate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 719.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.8±3.0 kJ/mol
    Flash Point: 388.7±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 128.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 479.70
    ACD/KOC (pH 5.5): 2887.40
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 442.66
    ACD/KOC (pH 7.4): 2664.48
    Polar Surface Area: 105 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 345.7±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-018  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  1.905
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -20.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1561
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2459  (months      )
   Biowin4 (Primary Survey Model) :   3.7216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0792
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5798
 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):  6.45E-013 Pa (4.84E-015 mm Hg)
  Log Koa (Koawin est  ): 24.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E+006 
       Octanol/air (Koa) model:  9.4E+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 = 112.6010 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 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    :  2.01E+005
      Log Koc:  5.303 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.320 (BCF = 209.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+019  hours   (9.936E+017 days)
    Half-Life from Model Lake : 2.601E+020  hours   (1.084E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.1e-007        2.28         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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