ChemSpider 2D Image | Methyl 5-ethyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate | C9H11N3O4

Methyl 5-ethyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate

  • Molecular FormulaC9H11N3O4
  • Average mass225.201 Da
  • Monoisotopic mass225.074951 Da
  • ChemSpider ID2132635

More details:

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

5-Éthyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-ethyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-ethyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazole-3-carboxylic acid, 5-ethyl-1,3a,4,5,6,6a-hexahydro-4,6-dioxo-, methyl ester [ACD/Index Name]
345958-78-3 [RN]
5-Ethyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid methyl ester
methyl 5-ethyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-{c}]pyrazole-3-carboxylate
methyl 5-ethyl-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
methyl 5-ethyl-4,6-dioxo-3,5,3a,6a-tetrahydro-2,3,5-triazapentalenecarboxylate
methyl 5-ethyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00552031 [DBID]
ZERO/004837 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 400.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 196.0±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 52.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.08
    ACD/LogD (pH 5.5): -0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.46
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.46
    Polar Surface Area: 88 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 63.1±7.0 dyne/cm
    Molar Volume: 137.3±7.0 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) =  -1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-007 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):  4.289e+004
       log Kow used: -1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -9.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8145
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4610
   Biowin6 (MITI Non-Linear Model):   0.2108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9537
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 7.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  1.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6889 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.01
      Log Koc:  1.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.377E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.595E+004  years  
  Kb Half-Life at pH 7: 1.595E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+008  hours   (4.312E+006 days)
    Half-Life from Model Lake : 1.129E+009  hours   (4.704E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00146         2.41         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

    Click to predict properties on the Chemicalize site


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