ChemSpider 2D Image | 2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)-N-(4-methoxyphenyl)benzamide | C27H29N3O4

2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)-N-(4-methoxyphenyl)benzamide

  • Molecular FormulaC27H29N3O4
  • Average mass459.537 Da
  • Monoisotopic mass459.215820 Da
  • ChemSpider ID1665278

More details:

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

2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)-N-(4-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
2-({3-[(2-Ethylbutanoyl)amino]benzoyl}amino)-N-(4-methoxyphenyl)benzamide [ACD/IUPAC Name]
2-({3-[(2-Éthylbutanoyl)amino]benzoyl}amino)-N-(4-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[3-[(2-ethyl-1-oxobutyl)amino]benzoyl]amino]-N-(4-methoxyphenyl)- [ACD/Index Name]
2-[({3-[(2-ethylbutanoyl)amino]phenyl}carbonyl)amino]-N-(4-methoxyphenyl)benzamide
2-[[3-(2-ethylbutanoylamino)benzoyl]amino]-N-(4-methoxyphenyl)benzamide
2-ethyl-N-[3-(N-{2-[N-(4-methoxyphenyl)carbamoyl]phenyl}carbamoyl)phenyl]butanamide
3-(2-ETHYLBUTANAMIDO)-N-{2-[(4-METHOXYPHENYL)CARBAMOYL]PHENYL}BENZAMIDE
MFCD06153711

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

ZINC02874519 [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: 566.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.1±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 982.96
ACD/KOC (pH 5.5): 4826.77
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 982.95
ACD/KOC (pH 7.4): 4826.73
Polar Surface Area: 97 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 370.7±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-018  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  0.03142
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.138E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -17.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2911
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9629  (months      )
   Biowin4 (Primary Survey Model) :   3.8781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0681
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1873
 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):  8.31E-013 Pa (6.23E-015 mm Hg)
  Log Koa (Koawin est  ): 22.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+006 
       Octanol/air (Koa) model:  1.63E+010 
   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 =  38.4522 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.338 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    :  5.436E+004
      Log Koc:  4.735 

 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 = 3.462 (BCF = 2895)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+016  hours   (5.66E+014 days)
    Half-Life from Model Lake : 1.482E+017  hours   (6.174E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.000121        6.68         1000       
   Water     4.47            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

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