ChemSpider 2D Image | 2-[(E)-{[(4-Amino-1,2,5-oxadiazol-3-yl)carbonyl]hydrazono}methyl]phenyl benzoate | C17H13N5O4

2-[(E)-{[(4-Amino-1,2,5-oxadiazol-3-yl)carbonyl]hydrazono}methyl]phenyl benzoate

  • Molecular FormulaC17H13N5O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269437

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,5-Oxadiazole-3-carboxylic acid, 4-amino-, 2-[(1E)-[2-(benzoyloxy)phenyl]methylene]hydrazide [ACD/Index Name]
2-[(E)-{[(4-Amino-1,2,5-oxadiazol-3-yl)carbonyl]hydrazono}methyl]phenyl benzoate [ACD/IUPAC Name]
2-[(E)-{[(4-Amino-1,2,5-oxadiazol-3-yl)carbonyl]hydrazono}methyl]phenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 2-[(E)-{[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
2-[(E)-{2-[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]hydrazinylidene}methyl]phenyl benzoate
2-{(1E)-2-[(4-amino(1,2,5-oxadiazol-3-yl))carbonylamino]-2-azavinyl}phenyl benzoate
2-{2-[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]carbohydrazonoyl}phenyl benzoate
Benzoic acid 2-[(4-amino-furazan-3-carbonyl)-hydrazonomethyl]-phenyl ester

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

A1811/0076578 [DBID]
AE-641/09779014 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-012  (Modified Grain method)
    Subcooled liquid VP: 7.1E-010 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):  90.31
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -15.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6488
   Biowin2 (Non-Linear Model)     :   0.8799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0828
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1225
 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):  9.47E-008 Pa (7.1E-010 mm Hg)
  Log Koa (Koawin est  ): 17.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.7 
       Octanol/air (Koa) model:  5.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6153 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1252
      Log Koc:  3.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.948 (BCF = 8.882)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.783E+013  hours   (3.243E+012 days)
    Half-Life from Model Lake : 8.491E+014  hours   (3.538E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       2.6e-007        15.4         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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