ChemSpider 2D Image | 1,2,5-Oxadiazole-3,4-dicarboxamide | C4H4N4O3

1,2,5-Oxadiazole-3,4-dicarboxamide

  • Molecular FormulaC4H4N4O3
  • Average mass156.100 Da
  • Monoisotopic mass156.028336 Da
  • ChemSpider ID1066111

More details:






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

1,2,5-Oxadiazol-3,4-dicarboxamid [German] [ACD/IUPAC Name]
1,2,5-Oxadiazole-3,4-dicarboxamide [ACD/Index Name] [ACD/IUPAC Name]
1,2,5-Oxadiazole-3,4-dicarboxamide [French] [ACD/IUPAC Name]
56873-33-7 [RN]
Cl-5994
Furazan-3,4-dicarboxylic acid diamide
MFCD00461522

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

EU-0085786 [DBID]
ZERO/005597 [DBID]
ZINC01083685 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 509.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.13
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.13
Polar Surface Area: 125 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 93.1±3.0 dyne/cm
Molar Volume: 96.1±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-007  (Modified Grain method)
    Subcooled liquid VP: 8.26E-006 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):  4483
       log Kow used: -0.13 (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 :   5.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -11.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0935
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7458  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5010
   Biowin6 (MITI Non-Linear Model):   0.4479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2997
 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):  0.0011 Pa (8.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  0.0879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0896 
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0000 E-12 cm3/molecule-sec
      Half-Life =     1.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+010  hours   (6.024E+008 days)
    Half-Life from Model Lake : 1.577E+011  hours   (6.571E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.93e-007       32.1         1000       
   Water     46              900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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