ChemSpider 2D Image | 4-(4-Ethoxyphenyl)-6,7-dimethoxy-N-phenyl-2-naphthamide | C27H25NO4

4-(4-Ethoxyphenyl)-6,7-dimethoxy-N-phenyl-2-naphthamide

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID1258192

More details:

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

2-Naphthalenecarboxamide, 4-(4-ethoxyphenyl)-6,7-dimethoxy-N-phenyl- [ACD/Index Name]
4-(4-Éthoxyphényl)-6,7-diméthoxy-N-phényl-2-naphtamide [French] [ACD/IUPAC Name]
4-(4-Ethoxyphenyl)-6,7-dimethoxy-N-phenyl-2-naphthalenecarboxamide
4-(4-Ethoxyphenyl)-6,7-dimethoxy-N-phenyl-2-naphthamid [German] [ACD/IUPAC Name]
4-(4-Ethoxyphenyl)-6,7-dimethoxy-N-phenyl-2-naphthamide [ACD/IUPAC Name]
462069-54-1 [RN]
[4-(4-ethoxyphenyl)-6,7-dimethoxy(2-naphthyl)]-N-benzamide
4-(4-ethoxyphenyl)-6,7-dimethoxy-N-phenylnaphthalene-2-carboxamide

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

ZINC01464592 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.1±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 127.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 5.44
    ACD/BCF (pH 5.5): 8037.58
    ACD/KOC (pH 5.5): 21720.90
    ACD/LogD (pH 7.4): 5.44
    ACD/BCF (pH 7.4): 8037.63
    ACD/KOC (pH 7.4): 21721.04
    Polar Surface Area: 57 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 356.2±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.02056
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.992E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -12.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2780
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0479  (months      )
   Biowin4 (Primary Survey Model) :   3.6726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4329
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 18.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  1.73E+006 
   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 = 177.9079 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 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    :  4.641E+005
      Log Koc:  5.667 

 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 = 3.810 (BCF = 6454)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.804E+011  hours   (2.002E+010 days)
    Half-Life from Model Lake :  5.24E+012  hours   (2.184E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.000938        1.44         1000       
   Water     2.81            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  45.1            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

    Click to predict properties on the Chemicalize site


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