ChemSpider 2D Image | 2-{(2E)-2-[4-(Benzyloxy)-3-methoxybenzylidene]hydrazino}-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide | C27H29N3O6

2-{(2E)-2-[4-(Benzyloxy)-3-methoxybenzylidene]hydrazino}-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide

  • Molecular FormulaC27H29N3O6
  • Average mass491.536 Da
  • Monoisotopic mass491.205627 Da
  • ChemSpider ID7909772

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(2E)-2-[4-(Benzyloxy)-3-methoxybenzyliden]hydrazino}-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamid [German] [ACD/IUPAC Name]
2-{(2E)-2-[4-(Benzyloxy)-3-methoxybenzylidene]hydrazino}-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide [ACD/IUPAC Name]
2-{(2E)-2-[4-(Benzyloxy)-3-méthoxybenzylidène]hydrazino}-N-[2-(3,4-diméthoxyphényl)éthyl]-2-oxoacétamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxo-, 2-[(1E)-[3-methoxy-4-(phenylmethoxy)phenyl]methylene]hydrazide [ACD/Index Name]
2-[N'-(4-Benzyloxy-3-methoxy-benzylidene)-hydrazino]-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-2-oxo-acetamide
2-{(2E)-2-[4-(benzyloxy)-3-methoxybenzylidene]hydrazinyl}-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
488802-02-4 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.568
    Molar Refractivity: 135.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.67
    ACD/KOC (pH 5.5): 1799.43
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.34
    ACD/KOC (pH 7.4): 1789.73
    Polar Surface Area: 107 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 413.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-017  (Modified Grain method)
    Subcooled liquid VP: 5.95E-014 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):  1.339
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -16.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4341
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7734  (months      )
   Biowin4 (Primary Survey Model) :   3.5888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1772
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1600
 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):  7.93E-012 Pa (5.95E-014 mm Hg)
  Log Koa (Koawin est  ): 19.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+005 
       Octanol/air (Koa) model:  1.36E+007 
   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 = 122.1819 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 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    :  1.366E+006
      Log Koc:  6.135 

 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 = 1.809 (BCF = 64.34)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  8E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.623E+015  hours   (6.761E+013 days)
    Half-Life from Model Lake :  1.77E+016  hours   (7.375E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000146        2.1          1000       
   Water     9.76            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.46            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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