ChemSpider 2D Image | 2-[(4-Methoxybenzoyl)amino]-N-{2-[(2-methoxyphenyl)carbamoyl]phenyl}benzamide | C29H25N3O5

2-[(4-Methoxybenzoyl)amino]-N-{2-[(2-methoxyphenyl)carbamoyl]phenyl}benzamide

  • Molecular FormulaC29H25N3O5
  • Average mass495.526 Da
  • Monoisotopic mass495.179413 Da
  • ChemSpider ID1098530

More details:

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

2-[(4-Methoxybenzoyl)amino]-N-{2-[(2-methoxyphenyl)carbamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-{2-[(2-methoxyphenyl)carbamoyl]phenyl}benzamide [ACD/IUPAC Name]
2-[(4-Méthoxybenzoyl)amino]-N-{2-[(2-méthoxyphényl)carbamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(4-methoxybenzoyl)amino]-N-[2-[[(2-methoxyphenyl)amino]carbonyl]phenyl]- [ACD/Index Name]
2-[(4-methoxybenzoyl)amino]-N-(2-{[(2-methoxyphenyl)amino]carbonyl}phenyl)benzamide
4-METHOXY-N-[2-({2-[(2-METHOXYPHENYL)CARBAMOYL]PHENYL}CARBAMOYL)PHENYL]BENZAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.7±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 143.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2695.50
ACD/KOC (pH 5.5): 9936.81
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2695.45
ACD/KOC (pH 7.4): 9936.61
Polar Surface Area: 106 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 374.1±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-020  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.0139
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3674e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -19.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4059
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8252  (months      )
   Biowin4 (Primary Survey Model) :   3.9033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1975
 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):  2.35E-014 Pa (1.76E-016 mm Hg)
  Log Koa (Koawin est  ): 25.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+008 
       Octanol/air (Koa) model:  6.12E+012 
   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 =  55.1488 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.327 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    :  5.348E+005
      Log Koc:  5.728 

 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 = 3.574 (BCF = 3751)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.745E+018  hours   (1.56E+017 days)
    Half-Life from Model Lake : 4.086E+019  hours   (1.702E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       1.73e-005       4.65         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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