ChemSpider 2D Image | 4-Amino-N'-[(phenylcarbamoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide | C10H10N6O3

4-Amino-N'-[(phenylcarbamoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide

  • Molecular FormulaC10H10N6O3
  • Average mass262.225 Da
  • Monoisotopic mass262.081451 Da
  • ChemSpider ID4158093

More details:

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

1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N'-[[(phenylamino)carbonyl]oxy]- [ACD/Index Name]
4-Amino-N'-[(phenylcarbamoyl)oxy]-1,2,5-oxadiazol-3-carboximidamid [German] [ACD/IUPAC Name]
4-Amino-N'-[(phenylcarbamoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide [ACD/IUPAC Name]
4-Amino-N'-[(phénylcarbamoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide [French] [ACD/IUPAC Name]
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-phenylcarbamate
[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-phenylcarbamate
300732-46-1 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.724
    Molar Refractivity: 63.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.55
    ACD/KOC (pH 5.5): 102.97
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.55
    ACD/KOC (pH 7.4): 102.96
    Polar Surface Area: 142 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 74.6±7.0 dyne/cm
    Molar Volume: 159.3±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-008  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  1253
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7871e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -15.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5170
   Biowin2 (Non-Linear Model)     :   0.3052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1846
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2993
 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):  0.000372 Pa (2.79E-006 mm Hg)
  Log Koa (Koawin est  ): 15.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00806 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6580 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.32
      Log Koc:  1.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.292E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.334  days   
  Kb Half-Life at pH 7:       2.364  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.562E+014  hours   (1.068E+013 days)
    Half-Life from Model Lake : 2.795E+015  hours   (1.165E+014 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       7.11e-011       3.79         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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