ChemSpider 2D Image | 4-Amino-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylene]-1,2,5-oxadiazole-3-carbohydrazonamide | C11H12N6O3

4-Amino-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylene]-1,2,5-oxadiazole-3-carbohydrazonamide

  • Molecular FormulaC11H12N6O3
  • Average mass276.251 Da
  • Monoisotopic mass276.097076 Da
  • ChemSpider ID13023868
  • Double-bond stereo - Double-bond stereo


More details:






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

1,2,5-oxadiazole-3-carbohydrazonamide, 4-amino-N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-
1,2,5-Oxadiazole-3-carboximidic acid, 4-amino-, 2-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
4-Amino-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylen]-1,2,5-oxadiazol-3-carboximidohydrazid [German] [ACD/IUPAC Name]
4-Amino-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylene]-1,2,5-oxadiazole-3-carbohydrazonamide
4-Amino-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylene]-1,2,5-oxadiazole-3-carboximidohydrazide [ACD/IUPAC Name]
4-Amino-N'-[(E)-(4-hydroxy-3-méthoxyphényl)méthylène]-1,2,5-oxadiazole-3-carboximidohydrazide [French] [ACD/IUPAC Name]
(N'E)-N'-(4-hydroxy-3-methoxybenzylidene)-4-imino-4,5-dihydro-1,2,5-oxadiazole-3-carbohydrazonamide
328977-67-9 [RN]
4-amino-N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-1,2,5-oxadiazole-3-carbohydrazonamide
4-amino-n-[(e)-(4-hydroxy-3-methoxy-phenyl)methyleneamino]-1,2,5-oxadiazole-3-carboxamidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 545.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 283.9±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 35.49
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 155.74
Polar Surface Area: 145 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 67.0±7.0 dyne/cm
Molar Volume: 174.5±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 9.92E-008 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):  1793
       log Kow used: 1.14 (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
       Hydrazines
       Phenols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.994E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -16.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6300
   Biowin2 (Non-Linear Model)     :   0.5832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4842
 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):  1.32E-005 Pa (9.92E-008 mm Hg)
  Log Koa (Koawin est  ): 18.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  2.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0317 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1682
      Log Koc:  3.226 

 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 = 0.177 (BCF = 1.503)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.212E+015  hours   (1.338E+014 days)
    Half-Life from Model Lake : 3.504E+016  hours   (1.46E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.67e-011       4.07         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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