ChemSpider 2D Image | 2-methylfuro[3,4-c]pyrazole-4,6-dione | C6H4N2O3

2-methylfuro[3,4-c]pyrazole-4,6-dione

  • Molecular FormulaC6H4N2O3
  • Average mass152.108 Da
  • Monoisotopic mass152.022186 Da
  • ChemSpider ID21266246

More details:

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

1011396-57-8 [RN]
2-methyl-2H,4H,6H-furo[3,4-c]pyrazole-4,6-dione
2-Methyl-4H-furo[3,4-c]pyrazol-4,6(2H)-dion [German] [ACD/IUPAC Name]
2-Methyl-4H-furo[3,4-c]pyrazole-4,6(2H)-dione [ACD/IUPAC Name]
2-Méthyl-4H-furo[3,4-c]pyrazole-4,6(2H)-dione [French] [ACD/IUPAC Name]
2-methylfuro[3,4-c]pyrazole-4,6-dione
4H-Furo[3,4-c]pyrazole-4,6(2H)-dione, 2-methyl- [ACD/Index Name]
2-Methyl-2H-furo[3,4-c]pyrazole-4,6-dione
2-methylfurano[3,4-c]pyrazole-4,6-dione
MFCD09473432

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 341.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.6±20.4 °C
    Index of Refraction: 1.730
    Molar Refractivity: 35.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.45
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.00
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.00
    Polar Surface Area: 61 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 69.6±7.0 dyne/cm
    Molar Volume: 87.7±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00522  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  1.944e+004
       log Kow used: 0.68 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.374E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -5.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2682
   Biowin6 (MITI Non-Linear Model):   0.1511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6611
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 6.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9686 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7782  hours   (324.3 days)
    Half-Life from Model Lake :   8.5E+004  hours   (3542 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            18.4         1000       
   Water     41.2            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 441 hr

    Click to predict properties on the Chemicalize site


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