ChemSpider 2D Image | Methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate | C15H15N3O6

Methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate

  • Molecular FormulaC15H15N3O6
  • Average mass333.296 Da
  • Monoisotopic mass333.096100 Da
  • ChemSpider ID2373773

More details:

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

5-(2,5-Diméthoxyphényl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-1,3a,4,5,6,6a-hexahydro-4,6-dioxo-, methyl ester [ACD/Index Name]
344956-88-3 [RN]
methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

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

BAS 00846927 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 608.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.9±34.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 80.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.79
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.36
    ACD/KOC (pH 5.5): 43.35
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 43.35
    Polar Surface Area: 107 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 217.5±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) =  -1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  7854
       log Kow used: -1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9314.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.812E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.54  (KowWin est)
  Log Kaw used:  -11.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0269
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5055
   Biowin6 (MITI Non-Linear Model):   0.1365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9179
 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):  4.28E-008 Pa (3.21E-010 mm Hg)
  Log Koa (Koawin est  ): 10.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.1 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8028 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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    :  43.07
      Log Koc:  1.634 

 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: -1.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+010  hours   (8.483E+008 days)
    Half-Life from Model Lake : 2.221E+011  hours   (9.254E+009 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       0.00328         1.24         1000       
   Water     46.7            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 952 hr

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