ChemSpider 2D Image | Methyl 4-[5-(4-ethoxyphenyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate | C27H23N3O4

Methyl 4-[5-(4-ethoxyphenyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate

  • Molecular FormulaC27H23N3O4
  • Average mass453.489 Da
  • Monoisotopic mass453.168854 Da
  • ChemSpider ID4098212

More details:

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

4-[5-(4-Éthoxyphényl)-6-oxo-3-phényl-1,4,5,6-tétrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-(4-ethoxyphenyl)-1,4,5,6-tetrahydro-6-oxo-3-phenylpyrrolo[3,4-c]pyrazol-4-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[5-(4-ethoxyphenyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate [ACD/IUPAC Name]
Methyl-4-[5-(4-ethoxyphenyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoat [German] [ACD/IUPAC Name]
4-[5-(4-Ethoxy-phenyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazol-4-yl]-benzoic acid methyl ester
methyl 4-[5-(4-ethoxyphenyl)-6-oxo-3-phenyl-3-pyrrolino[3,4-d]pyrazol-4-yl]benzoate

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

A3458/0146790 [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: 690.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.5±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2435.99
ACD/KOC (pH 5.5): 9242.24
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2435.86
ACD/KOC (pH 7.4): 9241.78
Polar Surface Area: 85 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 349.7±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-016  (Modified Grain method)
    Subcooled liquid VP: 9.15E-013 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):  0.0784
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.261E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -15.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1760
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.7098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5044
 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):  1.22E-010 Pa (9.15E-013 mm Hg)
  Log Koa (Koawin est  ): 20.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+004 
       Octanol/air (Koa) model:  2.91E+007 
   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 =  63.6043 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 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    :  2.761E+004
      Log Koc:  4.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.238E-002  L/mol-sec
  Kb Half-Life at pH 8:     358.494  days   
  Kb Half-Life at pH 7:       9.815  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.138 (BCF = 1374)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.329E+013  hours   (2.637E+012 days)
    Half-Life from Model Lake : 6.904E+014  hours   (2.877E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000162        4.04         1000       
   Water     6.24            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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