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

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Names and Synonyms

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

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

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

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

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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

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