Found 63 results

Search term: MF = 'C_{22}H_{27}N_{9}O_{5}'
ChemSpider 2D Image | 2-{(E)-[({1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}carbonyl)hydrazono]methyl}-6-methoxyphenyl acetate | C22H27N9O5

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

  • Molecular FormulaC22H27N9O5
  • Average mass497.507 Da
  • Monoisotopic mass497.213501 Da
  • ChemSpider ID7911863

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidinyl)methyl]-, 2-[(1E)-[2-(acetyloxy)-3-methoxyphenyl]methylene]hydrazide [ACD/Index Name]
2-{(E)-[({1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}carbonyl)hydrazono]methyl}-6-methoxyphenyl acetate [ACD/IUPAC Name]
2-{(E)-[({1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}carbonyl)hydrazono]methyl}-6-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-{(E)-[({1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-méthyl-1-pipéridinyl)méthyl]-1H-1,2,3-triazol-4-yl}carbonyl)hydrazono]méthyl}-6-méthoxyphényle [French] [ACD/IUPAC Name]
[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate
2-{(E)-[2-({1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3-triazol-4-yl}carbonyl)hydrazinylidene]methyl}-6-methoxyphenyl acetate
585558-30-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 127.2±0.5 cm3
    #H bond acceptors: 14
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -0.43
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.45
    ACD/LogD (pH 7.4): 0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.79
    Polar Surface Area: 176 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 330.2±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-017  (Modified Grain method)
    Subcooled liquid VP: 1.16E-013 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):  117.1
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2737e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.265E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -24.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3778
   Biowin2 (Non-Linear Model)     :   0.1349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7921  (months      )
   Biowin4 (Primary Survey Model) :   3.0396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4197
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1066
 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):  1.55E-011 Pa (1.16E-013 mm Hg)
  Log Koa (Koawin est  ): 25.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+005 
       Octanol/air (Koa) model:  1.63E+013 
   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 = 151.8676 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.902E+004
      Log Koc:  4.591 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.068E+023  hours   (1.695E+022 days)
    Half-Life from Model Lake : 4.438E+024  hours   (1.849E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.33e-013       1.69         1000       
   Water     43.9            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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