4-[(E)-({[1-(4-Ammonio-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]-2,6-dimethoxyphenolate

Molecular FormulaC₂₁H₂₀N₈O₆
Average mass480.434 Da
Monoisotopic mass480.150574 Da
ChemSpider ID7958420

- Double-bond stereo

More details:

Names and Synonyms

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

1,2,5-Oxadiazol-3-aminium, 4-[4-[[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]hydrazinyl]carbonyl]-5-(3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-, inner salt [ACD/Index Name]

4-[(E)-({[1-(4-Ammonio-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]-2,6-dimethoxyphenolat [German] [ACD/IUPAC Name]

4-[(E)-({[1-(4-Ammonio-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]-2,6-dimethoxyphenolate [ACD/IUPAC Name]

4-[(E)-({[1-(4-Ammonio-1,2,5-oxadiazol-3-yl)-5-(3-méthoxyphényl)-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)méthyl]-2,6-diméthoxyphénolate [French] [ACD/IUPAC Name]

1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carbohydrazide

4-[(E)-(2-{[1-(4-ammonio-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]carbonyl}hydrazinylidene)methyl]-2,6-dimethoxyphenolate

4-[(E)-[[1-(4-azaniumyl-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate

861123-52-6 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors:	14
#H bond donors:	4
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	-0.36
ACD/LogD (pH 5.5):	0.26
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	33.05
ACD/LogD (pH 7.4):	0.25
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	31.82
Polar Surface Area:	189 Å²
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-019  (Modified Grain method)
    Subcooled liquid VP: 6.52E-016 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):  109.7
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -27.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7966
   Biowin2 (Non-Linear Model)     :   0.8736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8845  (months      )
   Biowin4 (Primary Survey Model) :   3.3172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1842
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3948
 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):  8.69E-014 Pa (6.52E-016 mm Hg)
  Log Koa (Koawin est  ): 28.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+007 
       Octanol/air (Koa) model:  7.6E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0688 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.589E+005
      Log Koc:  5.413 

 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 = 0.148 (BCF = 1.405)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.291E+026  hours   (5.379E+024 days)
    Half-Life from Model Lake : 1.408E+027  hours   (5.868E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.72e-013       1.22         1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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4-[(E)-({[1-(4-Ammonio-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]-2,6-dimethoxyphenolate

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