ChemSpider 2D Image | 2-{(E)-[(4-Amino-1,2,5-oxadiazol-3-yl)hydrazono]methyl}-4-hydroxy-3-methoxybenzoic acid | C11H11N5O5

2-{(E)-[(4-Amino-1,2,5-oxadiazol-3-yl)hydrazono]methyl}-4-hydroxy-3-methoxybenzoic acid

  • Molecular FormulaC11H11N5O5
  • Average mass293.236 Da
  • Monoisotopic mass293.076019 Da
  • ChemSpider ID6093927

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(E)-[(4-Amino-1,2,5-oxadiazol-3-yl)hydrazono]methyl}-4-hydroxy-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
2-{(E)-[(4-Amino-1,2,5-oxadiazol-3-yl)hydrazono]methyl}-4-hydroxy-3-methoxybenzoic acid [ACD/IUPAC Name]
Acide 2-{(E)-[(4-amino-1,2,5-oxadiazol-3-yl)hydrazono]méthyl}-4-hydroxy-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(E)-[2-(4-amino-1,2,5-oxadiazol-3-yl)hydrazinylidene]methyl]-4-hydroxy-3-methoxy- [ACD/Index Name]
(E)-2-((2-(4-amino-1,2,5-oxadiazol-3-yl)hydrazono)methyl)-4-hydroxy-3-methoxybenzoic acid
2-[(4-Amino-furazan-3-yl)-hydrazonomethyl]-4-hydroxy-3-methoxy-benzoic acid
2-[(E)-[(4-amino-1,2,5-oxadiazol-3-yl)hydrazinylidene]methyl]-4-hydroxy-3-methoxybenzoic acid
342013-67-6 [RN]
MFCD05041221

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 598.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 315.9±32.9 °C
    Index of Refraction: 1.711
    Molar Refractivity: 67.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.95
    ACD/LogD (pH 7.4): -1.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 156 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 72.9±7.0 dyne/cm
    Molar Volume: 172.3±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.9E-009 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):  8994
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0666e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Hydrazines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -19.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7988
   Biowin2 (Non-Linear Model)     :   0.9253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3256
   Biowin6 (MITI Non-Linear Model):   0.0841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8452
 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):  6.53E-007 Pa (4.9E-009 mm Hg)
  Log Koa (Koawin est  ): 19.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59 
       Octanol/air (Koa) model:  1.51E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7541 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67
      Log Koc:  1.826 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+018  hours   (6.61E+016 days)
    Half-Life from Model Lake : 1.731E+019  hours   (7.211E+017 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       2.2e-012        7.84         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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