ChemSpider 2D Image | N-(1-Anilino-3-methyl-1-oxo-2-butanyl)-2-[(4-methoxybenzoyl)amino]benzamide | C26H27N3O4

N-(1-Anilino-3-methyl-1-oxo-2-butanyl)-2-[(4-methoxybenzoyl)amino]benzamide

  • Molecular FormulaC26H27N3O4
  • Average mass445.510 Da
  • Monoisotopic mass445.200165 Da
  • ChemSpider ID2143254

More details:

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

Benzamide, 2-[(4-methoxybenzoyl)amino]-N-[2-methyl-1-[(phenylamino)carbonyl]propyl]- [ACD/Index Name]
N-(1-Anilino-3-methyl-1-oxo-2-butanyl)-2-[(4-methoxybenzoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(1-Anilino-3-methyl-1-oxo-2-butanyl)-2-[(4-methoxybenzoyl)amino]benzamide [ACD/IUPAC Name]
N-(1-Anilino-3-méthyl-1-oxo-2-butanyl)-2-[(4-méthoxybenzoyl)amino]benzamide [French] [ACD/IUPAC Name]
2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)-3-methyl-N-phenylbutanamide
2-(4-Methoxybenzamido)-N-(3-methyl-1-oxo-1-(phenylamino)butan-2-yl)benzamide
2-[(4-METHOXYBENZOYL)AMINO]-N-[2-METHYL-1-[(PHENYLAMINO)CARBONYL]PROPYL]-BENZAMIDE
345237-92-5 [RN]
AC1MF9KG
AG-F-18169
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13153452 [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: 636.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.8±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 128.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 535.34
    ACD/KOC (pH 5.5): 3124.32
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 535.34
    ACD/KOC (pH 7.4): 3124.30
    Polar Surface Area: 97 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 360.4±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-018  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.408
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -16.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4259
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0159  (months      )
   Biowin4 (Primary Survey Model) :   3.9033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0314
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2824
 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):  2.64E-012 Pa (1.98E-014 mm Hg)
  Log Koa (Koawin est  ): 20.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+006 
       Octanol/air (Koa) model:  2.36E+008 
   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 =  64.9059 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.978 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    :  2.059E+004
      Log Koc:  4.314 

 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 = 2.538 (BCF = 344.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.059E+015  hours   (1.275E+014 days)
    Half-Life from Model Lake : 3.337E+016  hours   (1.39E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000217        3.96         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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