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ChemSpider 2D Image | 4-Amino-N'-[(2-chlorobenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide | C10H8ClN5O3

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

  • Molecular FormulaC10H8ClN5O3
  • Average mass281.655 Da
  • Monoisotopic mass281.031555 Da
  • ChemSpider ID2886467

More details:

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

1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N'-[(2-chlorobenzoyl)oxy]- [ACD/Index Name]
4-Amino-N'-[(2-chlorbenzoyl)oxy]-1,2,5-oxadiazol-3-carboximidamid [German] [ACD/IUPAC Name]
4-Amino-N'-[(2-chlorobenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide [ACD/IUPAC Name]
4-Amino-N'-[(2-chlorobenzoyl)oxy]-1,2,5-oxadiazole-3-carboximidamide [French] [ACD/IUPAC Name]
(1Z)-2-amino-2-(4-amino(1,2,5-oxadiazol-3-yl))-1-azavinyl 2-chlorobenzoate
[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylene]amino] 2-chlorobenzoate
[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 2-chlorobenzoate
312522-69-3 [RN]
4-amino-N'-{[(2-chlorophenyl)carbonyl]oxy}-1,2,5-oxadiazole-3-carboximidamide
AC1MTO1W
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1989/0083668 [DBID]
ZINC04524354 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 499.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.7±31.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 64.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.59
    ACD/KOC (pH 5.5): 303.39
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.59
    ACD/KOC (pH 7.4): 303.39
    Polar Surface Area: 130 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 71.9±7.0 dyne/cm
    Molar Volume: 163.9±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-008  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  4804
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8298e+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 :   4.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.375E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -12.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1973
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2352  (months      )
   Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2444
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  5.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2504 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.5
      Log Koc:  2.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.254E+011  hours   (9.39E+009 days)
    Half-Life from Model Lake : 2.459E+012  hours   (1.024E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.44e-008       9.78         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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