ChemSpider 2D Image | 4-Formamido-1,2,5-oxadiazole-3-carboxamide | C4H4N4O3

4-Formamido-1,2,5-oxadiazole-3-carboxamide

  • Molecular FormulaC4H4N4O3
  • Average mass156.100 Da
  • Monoisotopic mass156.028336 Da
  • ChemSpider ID1045120

More details:






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

1,2,5-Oxadiazole-3-carboxamide, 4-(formylamino)- [ACD/Index Name]
4-Formamido-1,2,5-oxadiazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Formamido-1,2,5-oxadiazole-3-carboxamide [ACD/IUPAC Name]
4-Formamido-1,2,5-oxadiazole-3-carboxamide [French] [ACD/IUPAC Name]
13300-87-3 [RN]
4-(formylamino)-1,2,5-oxadiazole-3-carboxamide
4-carbonylamino-1,2,5-oxadiazole-3-carboxamide
4-Formylamino-furazan-3-carboxylic acid amide
MFCD00465054

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

ZERO/003198 [DBID]
ZINC01052725 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 495.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.2±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 33.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.70
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.70
    Polar Surface Area: 111 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 92.2±3.0 dyne/cm
    Molar Volume: 94.2±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) =  -0.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  397.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  164.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.47E-007  (Modified Grain method)
        Subcooled liquid VP: 9.52E-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):  5766
           log Kow used: -0.26 (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 :   1.93E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.236E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.26  (KowWin est)
      Log Kaw used:  -11.103  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.843
          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):  0.00127 Pa (9.52E-006 mm Hg)
      Log Koa (Koawin est  ): 10.843
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00236 
           Octanol/air (Koa) model:  0.0171 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0787 
           Mackay model           :  0.159 
           Octanol/air (Koa) model:  0.578 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.0000 E-12 cm3/molecule-sec
          Half-Life =     1.783 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.392 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.119 (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: -0.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.79E+009  hours   (1.579E+008 days)
        Half-Life from Model Lake : 4.135E+010  hours   (1.723E+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       2.98e-006       42.8         1000       
       Water     46.1            900          1000       
       Soil      53.8            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 978 hr
    
    
    
    
                        

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