ChemSpider 2D Image | Ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoate | C23H23N3O5

Ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoate

  • Molecular FormulaC23H23N3O5
  • Average mass421.446 Da
  • Monoisotopic mass421.163757 Da
  • ChemSpider ID576285

More details:

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

4-[4-(2,4-Diméthoxyphényl)-3-méthyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[4-(2,4-dimethoxyphenyl)-2,6-dihydro-3-methyl-6-oxopyrrolo[3,4-c]pyrazol-5(4H)-yl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoate [ACD/IUPAC Name]
Ethyl-4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoat [German] [ACD/IUPAC Name]
4-[4-(2,4-Dimethoxy-phenyl)-3-methyl-6-oxo-2,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-5-yl]-benzoic acid ethyl ester
4-[4-(2,4-dimethoxyphenyl)-6-keto-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid ethyl ester
843635-60-9 [RN]
ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

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

MLS000080432 [DBID]
MLS000116863 [DBID]
SMR000035611 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 645.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.1±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 727.21
    ACD/KOC (pH 5.5): 3890.19
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 727.21
    ACD/KOC (pH 7.4): 3890.21
    Polar Surface Area: 94 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 324.7±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.21E-011 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):  1.163
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.864E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -15.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2497
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1627  (months      )
   Biowin4 (Primary Survey Model) :   3.7598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.1461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4233
 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):  5.61E-009 Pa (4.21E-011 mm Hg)
  Log Koa (Koawin est  ): 19.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  534 
       Octanol/air (Koa) model:  2.53E+006 
   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 = 208.5474 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  860.1
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.263 (BCF = 183.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.155E+013  hours   (2.981E+012 days)
    Half-Life from Model Lake : 7.805E+014  hours   (3.252E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       3.05e-006       1.23         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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