ChemSpider 2D Image | N-[4-({2-Methoxy-5-[(E)-(1-oxo-3,4-dihydro-2(1H)-naphthalenylidene)methyl]benzyl}oxy)phenyl]acetamide | C27H25NO4

N-[4-({2-Methoxy-5-[(E)-(1-oxo-3,4-dihydro-2(1H)-naphthalenylidene)methyl]benzyl}oxy)phenyl]acetamide

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID1467717

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[4-[[5-[(E)-(3,4-dihydro-1-oxo-2(1H)-naphthalenylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]- [ACD/Index Name]
N-[4-({2-Méthoxy-5-[(E)-(1-oxo-3,4-dihydro-2(1H)-naphtalénylidène)méthyl]benzyl}oxy)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-({2-Methoxy-5-[(E)-(1-oxo-3,4-dihydro-2(1H)-naphthalenylidene)methyl]benzyl}oxy)phenyl]acetamide [ACD/IUPAC Name]
N-[4-({2-Methoxy-5-[(E)-(1-oxo-3,4-dihydro-2(1H)-naphthalinyliden)methyl]benzyl}oxy)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({2-Methoxy-5-[(E)-(1-oxo-3,4-dihydronaphthalen-2(1H)-ylidene)methyl]benzyl}oxy)phenyl]acetamide
376624-11-2 [RN]
N-[4-[[2-methoxy-5-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl]methoxy]phenyl]acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 678.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.9±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 125.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3425.41
    ACD/KOC (pH 5.5): 11796.06
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3425.54
    ACD/KOC (pH 7.4): 11796.50
    Polar Surface Area: 65 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 342.3±3.0 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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-014  (Modified Grain method)
    Subcooled liquid VP: 2.18E-011 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):  0.0177
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022915 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -14.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0795
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9867  (months      )
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0809
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2992
 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):  2.91E-009 Pa (2.18E-011 mm Hg)
  Log Koa (Koawin est  ): 20.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  8.93E+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 =  79.6384 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  5.733E+004
      Log Koc:  4.758 

 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 = 3.028 (BCF = 1068)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+013  hours   (8.818E+011 days)
    Half-Life from Model Lake : 2.309E+014  hours   (9.62E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       1.17e-005       1.24         1000       
   Water     2.57            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

    Click to predict properties on the Chemicalize site


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