ChemSpider 2D Image | 2-{[(E)-Benzylideneamino]oxy}-N'-{(3Z)-2-oxo-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide | C28H33N5O3

2-{[(E)-Benzylideneamino]oxy}-N'-{(3Z)-2-oxo-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID12521155
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{[(E)-Benzylidenamino]oxy}-N'-{(3Z)-2-oxo-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3H-indol-3-yliden}acetohydrazid [German] [ACD/IUPAC Name]
2-{[(E)-Benzylideneamino]oxy}-N'-{(3Z)-2-oxo-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3H-indol-3-ylidene}acetohydrazide [ACD/IUPAC Name]
2-{[(E)-Benzylidèneamino]oxy}-N'-{(3Z)-2-oxo-1-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)méthyl]-1,2-dihydro-3H-indol-3-ylidène}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[[(1E)-phenylmethylene]amino]oxy]-, 2-[(3Z)-1,2-dihydro-2-oxo-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N'-{(3Z)-2-Oxo-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3H-indol-3-ylidene}-2-({[(E)-phenylmethylene]amino}oxy)acetohydrazide
2-((1E)-2-phenyl-1-azavinyloxy)-N-({2-oxo-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]benzo[d]azolin-3-ylidene}azamethyl)acetamide
2-[(E)-benzylideneamino]oxy-N-[(Z)-[2-oxo-1-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]indol-3-ylidene]amino]acetamide
627054-79-9 [RN]
Benzylideneaminooxy-acetic acid [2-oxo-1-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-ylmethyl)-1,2-dihydro-indol-3-ylidene]-hydrazide
N'-{(3Z)-2-oxo-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3H-indol-3-ylidene}-2-({[(E)-phenylmethylidene]amino}oxy)acetohydrazide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.645
    Molar Refractivity: 139.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 116.75
    ACD/KOC (pH 5.5): 406.91
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2433.60
    ACD/KOC (pH 7.4): 8481.73
    Polar Surface Area: 87 Å2
    Polarizability: 55.3±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 385.1±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) =  3.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  677.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  295.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.68E-016  (Modified Grain method)
        Subcooled liquid VP: 6.84E-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):  0.7186
           log Kow used: 3.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3301 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.93E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.964E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.60  (KowWin est)
      Log Kaw used:  -10.103  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.703
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2805
       Biowin2 (Non-Linear Model)     :   0.0061
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4104  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7597  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3058
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.7100
     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):  9.12E-011 Pa (6.84E-013 mm Hg)
      Log Koa (Koawin est  ): 13.703
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.29E+004 
           Octanol/air (Koa) model:  12.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  97.2405 E-12 cm3/molecule-sec
          Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.320 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    :  1.551E+006
          Log Koc:  6.191 
    
     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 = 2.075 (BCF = 118.9)
           log Kow used: 3.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.699E+008  hours   (2.791E+007 days)
        Half-Life from Model Lake : 7.308E+009  hours   (3.045E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.51  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    15.31  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       0.0242          2.64         1000       
       Water     6.85            4.32e+003    1000       
       Soil      92.1            8.64e+003    1000       
       Sediment  0.985           3.89e+004    0          
         Persistence Time: 4.55e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement