ChemSpider 2D Image | N'-Acetoxy-4-amino-N-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide | C12H13N5O3

N'-Acetoxy-4-amino-N-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide

  • Molecular FormulaC12H13N5O3
  • Average mass275.263 Da
  • Monoisotopic mass275.101837 Da
  • ChemSpider ID2592199

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

1,2,5-Oxadiazole-3-carboximidamide, N'-(acetyloxy)-4-amino-N-(4-methylphenyl)-
1,2,5-Oxadiazole-3-carboximidamide, N-(acetyloxy)-4-amino-N'-(4-methylphenyl)- [ACD/Index Name]
N-Acetoxy-4-amino-N'-(4-methylphenyl)-1,2,5-oxadiazol-3-carboximidamid [German] [ACD/IUPAC Name]
N'-Acetoxy-4-amino-N-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
N-Acetoxy-4-amino-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide [ACD/IUPAC Name]
N-Acétoxy-4-amino-N'-(4-méthylphényl)-1,2,5-oxadiazole-3-carboximidamide [French] [ACD/IUPAC Name]
(1Z)-2-(4-amino(1,2,5-oxadiazol-3-yl))-2-[(4-methylphenyl)amino]-1-azavinyl acetate
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate
300800-15-1 [RN]
AC1MOLVI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33045045 [DBID]
ZINC01828869 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 449.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 225.8±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 70.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.20
    ACD/KOC (pH 5.5): 309.76
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.20
    ACD/KOC (pH 7.4): 309.77
    Polar Surface Area: 116 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 193.0±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  479.9
       log Kow used: 1.82 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.887E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -12.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4374
   Biowin2 (Non-Linear Model)     :   0.0971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1897
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2748
 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):  0.000571 Pa (4.28E-006 mm Hg)
  Log Koa (Koawin est  ): 13.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00526 
       Octanol/air (Koa) model:  21.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7621 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  436.2
      Log Koc:  2.640 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.911E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.495  years  
  Kb Half-Life at pH 7:     114.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.698 (BCF = 4.99)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.367E+010  hours   (2.236E+009 days)
    Half-Life from Model Lake : 5.855E+011  hours   (2.439E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.31e-007       3.53         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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