ChemSpider 2D Image | Ethyl 4-(3-methyl-6-oxo-4-phenyl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)benzoate | C21H19N3O3

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

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID576561

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

4-(3-Méthyl-6-oxo-4-phényl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2,6-dihydro-3-methyl-6-oxo-4-phenylpyrrolo[3,4-c]pyrazol-5(4H)-yl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(3-methyl-6-oxo-4-phenyl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)benzoate [ACD/IUPAC Name]
Ethyl-4-(3-methyl-6-oxo-4-phenyl-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)benzoat [German] [ACD/IUPAC Name]
4-(3-Methyl-6-oxo-4-phenyl-2,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-5-yl)-benzoic acid ethyl ester
573945-16-1 [RN]
AC1LD86M
AGN-PC-0JUKRZ
CHEMBL1299399
ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000080430 [DBID]
SMR000035609 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 601.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.4±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 554.54
ACD/KOC (pH 5.5): 3204.07
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 554.55
ACD/KOC (pH 7.4): 3204.13
Polar Surface Area: 75 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 276.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-012  (Modified Grain method)
    Subcooled liquid VP: 7.14E-010 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):  3.753
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.093E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1426
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2628
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5929
 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):  9.52E-008 Pa (7.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  6.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5280 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1663
      Log Koc:  3.221 

 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 = 2.139 (BCF = 137.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.324E+011  hours   (9.682E+009 days)
    Half-Life from Model Lake : 2.535E+012  hours   (1.056E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       7.07e-005       4.98         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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