ChemSpider 2D Image | 2-[(4-Methoxybenzoyl)amino]-N-{1-[(2-methoxyphenyl)amino]-3-methyl-1-oxo-2-butanyl}benzamide | C27H29N3O5

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

  • Molecular FormulaC27H29N3O5
  • Average mass475.536 Da
  • Monoisotopic mass475.210724 Da
  • ChemSpider ID2377447

More details:

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

2-[(4-Methoxybenzoyl)amino]-N-{1-[(2-methoxyphenyl)amino]-3-methyl-1-oxo-2-butanyl}benzamid [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-{1-[(2-methoxyphenyl)amino]-3-methyl-1-oxo-2-butanyl}benzamide [ACD/IUPAC Name]
2-[(4-Méthoxybenzoyl)amino]-N-{1-[(2-méthoxyphényl)amino]-3-méthyl-1-oxo-2-butanyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(4-methoxybenzoyl)amino]-N-[1-[[(2-methoxyphenyl)amino]carbonyl]-2-methylpropyl]- [ACD/Index Name]
2-(4-Methoxybenzamido)-N-(1-((2-methoxyphenyl)amino)-3-methyl-1-oxobutan-2-yl)benzamide
2-[(4-methoxybenzoyl)amino]-N-(1-{[(2-methoxyphenyl)amino]carbonyl}-2-methylpropyl)benzamide (non-preferred name)
2-[(4-METHOXYBENZOYL)AMINO]-N-[1-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-2-METHYLPROPYL]BENZAMIDE
485810-12-6 [RN]
4-METHOXY-N-[2-({1-[(2-METHOXYPHENYL)CARBAMOYL]-2-METHYLPROPYL}CARBAMOYL)PHENYL]BENZAMIDE
Benzamide, 2-[(4-methoxybenzoyl)amino]-N-[1-[[(2-methoxyphenyl)amino]carbonyl]-2-methylpropyl]- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13153456 [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: 639.8±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: 340.8±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 135.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 638.78
ACD/KOC (pH 5.5): 3545.41
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 638.82
ACD/KOC (pH 7.4): 3545.60
Polar Surface Area: 106 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 384.4±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  758.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-018  (Modified Grain method)
    Subcooled liquid VP: 4.54E-015 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):  0.6799
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -18.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4154
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8694  (months      )
   Biowin4 (Primary Survey Model) :   3.9322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0666
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3067
 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):  6.05E-013 Pa (4.54E-015 mm Hg)
  Log Koa (Koawin est  ): 21.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+006 
       Octanol/air (Koa) model:  1.32E+009 
   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 =  64.5682 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.988 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    :  1.496E+004
      Log Koc:  4.175 

 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 = 2.166 (BCF = 146.6)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.342E+016  hours   (2.226E+015 days)
    Half-Life from Model Lake : 5.828E+017  hours   (2.428E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       6.27e-005       3.98         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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