ChemSpider 2D Image | 2-[(4-Ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide | C23H22N2O4

2-[(4-Ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide

  • Molecular FormulaC23H22N2O4
  • Average mass390.432 Da
  • Monoisotopic mass390.157959 Da
  • ChemSpider ID2245462

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

2-[(4-Ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
2-[(4-Ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide [ACD/IUPAC Name]
2-[(4-Éthoxybenzoyl)amino]-N-(4-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)- [ACD/Index Name]
{2-[(4-ethoxyphenyl)carbonylamino]phenyl}-N-(4-methoxyphenyl)carboxamide
2-{[(4-ethoxyphenyl)carbonyl]amino}-N-(4-methoxyphenyl)benzamide
263558-79-8 [RN]
4-ETHOXY-N-{2-[(4-METHOXYPHENYL)CARBAMOYL]PHENYL}BENZAMIDE
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL353224/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04808924 [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: 459.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.5±27.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1093.54
    ACD/KOC (pH 5.5): 5209.53
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1093.53
    ACD/KOC (pH 7.4): 5209.47
    Polar Surface Area: 77 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 311.7±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.1963
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0089479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.098E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -13.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2458
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1117  (months      )
   Biowin4 (Primary Survey Model) :   3.8495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3431
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2220
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 18.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  2.81E+005 
   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 =  49.1738 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.610 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    :  4548
      Log Koc:  3.658 

 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 = 3.134 (BCF = 1361)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.671E+011  hours   (2.363E+010 days)
    Half-Life from Model Lake : 6.187E+012  hours   (2.578E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00107         5.22         1000       
   Water     6.26            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  18.3            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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