ChemSpider 2D Image | 2-[(4-Methoxybenzoyl)amino]-N-[1-(1-naphthylamino)-1-oxo-2-butanyl]benzamide | C29H27N3O4

2-[(4-Methoxybenzoyl)amino]-N-[1-(1-naphthylamino)-1-oxo-2-butanyl]benzamide

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID2377441

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

2-[(4-Methoxybenzoyl)amino]-N-[1-(1-naphthylamino)-1-oxo-2-butanyl]benzamid [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-[1-(1-naphthylamino)-1-oxo-2-butanyl]benzamide [ACD/IUPAC Name]
2-[(4-Méthoxybenzoyl)amino]-N-[1-(1-naphtylamino)-1-oxo-2-butanyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(4-methoxybenzoyl)amino]-N-[1-[(1-naphthalenylamino)carbonyl]propyl]- [ACD/Index Name]
2-(4-Methoxybenzamido)-N-(1-(naphthalen-1-ylamino)-1-oxobutan-2-yl)benzamide
2-[(4-methoxybenzoyl)amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]benzamide
2-[(4-methoxybenzoyl)amino]-N-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]benzamide
2-[(4-METHOXYBENZOYL)AMINO]-N-[1-[(1-NAPHTHALENYLAMINO)CARBONYL]PROPYL]BENZAMIDE
2-[(4-methoxybenzoyl)amino]-N-{1-[(1-naphthylamino)carbonyl]propyl}benzamide
485810-09-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13153403 [DBID]
BAS 01024391 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 701.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 377.7±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 142.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2301.48
    ACD/KOC (pH 5.5): 8874.03
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2301.47
    ACD/KOC (pH 7.4): 8873.97
    Polar Surface Area: 97 Å2
    Polarizability: 56.3±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 377.6±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  800.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-020  (Modified Grain method)
    Subcooled liquid VP: 3.13E-016 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):  0.05425
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.125E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -17.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2806
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9142  (months      )
   Biowin4 (Primary Survey Model) :   3.8464  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0225
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4200
 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):  4.17E-014 Pa (3.13E-016 mm Hg)
  Log Koa (Koawin est  ): 22.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+007 
       Octanol/air (Koa) model:  1.85E+010 
   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 = 185.9466 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 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    :  1.479E+005
      Log Koc:  5.170 

 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 = 3.122 (BCF = 1323)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.326E+016  hours   (1.802E+015 days)
    Half-Life from Model Lake : 4.719E+017  hours   (1.966E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00102         1.38         1000       
   Water     6.41            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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