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ChemSpider 2D Image | N-{4-[(2-Chlorobenzoyl)amino]-3-methoxyphenyl}-3-methoxy-2-naphthamide | C26H21ClN2O4

N-{4-[(2-Chlorobenzoyl)amino]-3-methoxyphenyl}-3-methoxy-2-naphthamide

  • Molecular FormulaC26H21ClN2O4
  • Average mass460.909 Da
  • Monoisotopic mass460.118988 Da
  • ChemSpider ID1101336

More details:

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

2-Naphthalenecarboxamide, N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-methoxy- [ACD/Index Name]
N-{4-[(2-Chlorbenzoyl)amino]-3-methoxyphenyl}-3-methoxy-2-naphthamid [German] [ACD/IUPAC Name]
N-{4-[(2-Chlorobenzoyl)amino]-3-méthoxyphényl}-3-méthoxy-2-naphtamide [French] [ACD/IUPAC Name]
N-{4-[(2-Chlorobenzoyl)amino]-3-methoxyphenyl}-3-methoxy-2-naphthamide [ACD/IUPAC Name]
N-{4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl}-3-methoxynaphthalene-2-carboxamide
3-Methoxy-naphthalene-2-carboxylic acid [4-(2-chloro-benzoylamino)-3-methoxy-phenyl]-amide
694445-46-0 [RN]
AC1LPVRA
AGN-PC-0K3IDD
AKOS000468092
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 540.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.6±30.1 °C
    Index of Refraction: 1.697
    Molar Refractivity: 131.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 5026.02
    ACD/KOC (pH 5.5): 15521.19
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5025.87
    ACD/KOC (pH 7.4): 15520.70
    Polar Surface Area: 77 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 341.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-017  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.09616
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.314E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0298
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0984
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7456
 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):  1.41E-011 Pa (1.06E-013 mm Hg)
  Log Koa (Koawin est  ): 19.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+005 
       Octanol/air (Koa) model:  3.66E+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 = 115.8983 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 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    :  4.622E+004
      Log Koc:  4.665 

 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 = 3.016 (BCF = 1037)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+013  hours   (4.718E+011 days)
    Half-Life from Model Lake : 1.235E+014  hours   (5.147E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.00281         2.21         1000       
   Water     3.43            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

    Click to predict properties on the Chemicalize site


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