ChemSpider 2D Image | 3-[(2-Ethylbutanoyl)amino]-N-(4-phenyl-2-butanyl)benzamide | C23H30N2O2

3-[(2-Ethylbutanoyl)amino]-N-(4-phenyl-2-butanyl)benzamide

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID2235739

More details:

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

3-[(2-Ethylbutanoyl)amino]-N-(4-phenyl-2-butanyl)benzamid [German] [ACD/IUPAC Name]
3-[(2-Ethylbutanoyl)amino]-N-(4-phenyl-2-butanyl)benzamide [ACD/IUPAC Name]
3-[(2-Éthylbutanoyl)amino]-N-(4-phényl-2-butanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(2-ethyl-1-oxobutyl)amino]-N-(1-methyl-3-phenylpropyl)- [ACD/Index Name]
2-ethyl-N-{3-[N-(1-methyl-3-phenylpropyl)carbamoyl]phenyl}butanamide
3-(2-ETHYLBUTANAMIDO)-N-(4-PHENYLBUTAN-2-YL)BENZAMIDE
3-(2-ethylbutanoylamino)-N-(4-phenylbutan-2-yl)benzamide
3-(2-Ethyl-butyrylamino)-N-(1-methyl-3-phenyl-propyl)-benzamide
3-[(2-ethylbutanoyl)amino]-N-(1-methyl-3-phenylpropyl)benzamide
3-[(2-ethylbutanoyl)amino]-N-(4-phenylbutan-2-yl)benzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 584.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 181.1±28.3 °C
    Index of Refraction: 1.567
    Molar Refractivity: 111.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1610.56
    ACD/KOC (pH 5.5): 6873.09
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1610.57
    ACD/KOC (pH 7.4): 6873.11
    Polar Surface Area: 58 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 339.9±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-010 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):  0.1438
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.723E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -9.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1761
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2280  (months      )
   Biowin4 (Primary Survey Model) :   3.6662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0586
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5546
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 14.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  237 
   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 =  37.9123 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.385 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    :  4.349E+004
      Log Koc:  4.638 

 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 = 3.388 (BCF = 2444)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.164E+008  hours   (9.016E+006 days)
    Half-Life from Model Lake : 2.361E+009  hours   (9.836E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0426          6.77         1000       
   Water     5.56            1.44e+003    1000       
   Soil      61.7            2.88e+003    1000       
   Sediment  32.7            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


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