ChemSpider 2D Image | Ethyl [({(Z)-(4-amino-1,2,5-oxadiazol-3-yl)[(2-methoxyphenyl)imino]methyl}amino)oxy]acetate | C14H17N5O5

Ethyl [({(Z)-(4-amino-1,2,5-oxadiazol-3-yl)[(2-methoxyphenyl)imino]methyl}amino)oxy]acetate

  • Molecular FormulaC14H17N5O5
  • Average mass335.315 Da
  • Monoisotopic mass335.122955 Da
  • ChemSpider ID3044754

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

[({(Z)-(4-Amino-1,2,5-oxadiazol-3-yl)[(2-méthoxyphényl)imino]méthyl}amino)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
acetic acid, 2-[[[(1E)-(4-amino-1,2,5-oxadiazol-3-yl)[(2-methoxyphenyl)amino]methylene]amino]oxy]-, ethyl ester
Acetic acid, 2-[[[(Z)-(4-amino-1,2,5-oxadiazol-3-yl)[(2-methoxyphenyl)imino]methyl]amino]oxy]-, ethyl ester [ACD/Index Name]
Ethyl [({(E)-(4-amino-1,2,5-oxadiazol-3-yl)[(2-methoxyphenyl)amino]methylene}amino)oxy]acetate
Ethyl [({(Z)-(4-amino-1,2,5-oxadiazol-3-yl)[(2-methoxyphenyl)imino]methyl}amino)oxy]acetate [ACD/IUPAC Name]
Ethyl-[({(Z)-(4-amino-1,2,5-oxadiazol-3-yl)[(2-methoxyphenyl)imino]methyl}amino)oxy]acetat [German] [ACD/IUPAC Name]
{[4-Amino-N-(2-methoxy-phenyl)-furazan-3-carboximidoyl]-aminooxy}-acetic acid ethyl ester
676587-41-0 [RN]
ethyl [({(E)-(4-amino-1,2,5-oxadiazol-3-yl)[(2-methoxyphenyl)amino]methylidene}amino)oxy]acetate
ethyl 2-((4-amino-N'-(2-methoxyphenyl)-1,2,5-oxadiazole-3-carboximidamido)oxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04044631 [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: 506.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.0±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.84
    ACD/KOC (pH 5.5): 460.06
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.84
    ACD/KOC (pH 7.4): 460.06
    Polar Surface Area: 134 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 238.1±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.91E-007 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):  77.48
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9038e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6602
   Biowin2 (Non-Linear Model)     :   0.9351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2284
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4192
 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):  3.88E-005 Pa (2.91E-007 mm Hg)
  Log Koa (Koawin est  ): 16.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  1.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1330 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1001
      Log Koc:  3.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.153E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.726  days   
  Kb Half-Life at pH 7:      37.263  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.095 (BCF = 12.45)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+013  hours   (4.175E+011 days)
    Half-Life from Model Lake : 1.093E+014  hours   (4.554E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       4.55e-009       2.76         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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