ChemSpider 2D Image | N-{1-[(2-Furylmethyl)amino]-3-methyl-1-oxo-2-butanyl}-2-[(4-methoxybenzoyl)amino]benzamide | C25H27N3O5

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

  • Molecular FormulaC25H27N3O5
  • Average mass449.499 Da
  • Monoisotopic mass449.195068 Da
  • ChemSpider ID562305

More details:

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

Benzamide, N-[1-[[(2-furanylmethyl)amino]carbonyl]-2-methylpropyl]-2-[(4-methoxybenzoyl)amino]- [ACD/Index Name]
N-{1-[(2-Furylmethyl)amino]-3-methyl-1-oxo-2-butanyl}-2-[(4-methoxybenzoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-{1-[(2-Furylmethyl)amino]-3-methyl-1-oxo-2-butanyl}-2-[(4-methoxybenzoyl)amino]benzamide [ACD/IUPAC Name]
N-{1-[(2-Furylméthyl)amino]-3-méthyl-1-oxo-2-butanyl}-2-[(4-méthoxybenzoyl)amino]benzamide [French] [ACD/IUPAC Name]
N-{1-[(2-Furylmethyl)amino]-3-methyl-1-oxobutan-2-yl}-2-[(4-methoxybenzoyl)amino]benzamide
345237-90-3 [RN]
N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
N-[2-({1-[(FURAN-2-YLMETHYL)CARBAMOYL]-2-METHYLPROPYL}CARBAMOYL)PHENYL]-4-METHOXYBENZAMIDE
N-{1-[(furan-2-ylmethyl)amino]-3-methyl-1-oxobutan-2-yl}-2-{[(4-methoxyphenyl)carbonyl]amino}benzamide
N-{2-[(1-{[(FURAN-2-YL)METHYL]CARBAMOYL}-2-METHYLPROPYL)CARBAMOYL]PHENYL}-4-METHOXYBENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13153449 [DBID]
BAS 01024442 [DBID]
MLS000072216 [DBID]
SMR000009819 [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: 640.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.9±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.97
    ACD/KOC (pH 5.5): 1397.48
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.97
    ACD/KOC (pH 7.4): 1397.47
    Polar Surface Area: 110 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 365.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-017  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  1.581
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.322E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -17.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2959
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9851  (months      )
   Biowin4 (Primary Survey Model) :   3.8926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1154
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3170
 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):  4.49E-012 Pa (3.37E-014 mm Hg)
  Log Koa (Koawin est  ): 20.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E+005 
       Octanol/air (Koa) model:  1.43E+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 = 162.4552 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.547E+004
      Log Koc:  4.190 

 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 = 1.984 (BCF = 96.48)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.549E+015  hours   (3.979E+014 days)
    Half-Life from Model Lake : 1.042E+017  hours   (4.34E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       4.21e-005       1.58         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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