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Search term: NPEYEAOPVBSGPN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-[(2-Ethylbutanoyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide | C17H21N3O3

4-[(2-Ethylbutanoyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide

  • Molecular FormulaC17H21N3O3
  • Average mass315.367 Da
  • Monoisotopic mass315.158295 Da
  • ChemSpider ID1034869

More details:

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

4-[(2-Ethylbutanoyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)benzamid [German] [ACD/IUPAC Name]
4-[(2-Ethylbutanoyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide [ACD/IUPAC Name]
4-[(2-Éthylbutanoyl)amino]-N-(5-méthyl-1,2-oxazol-3-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(2-ethyl-1-oxobutyl)amino]-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
2-ethyl-N-{4-[N-(5-methylisoxazol-3-yl)carbamoyl]phenyl}butanamide
4-(2-ethylbutanoylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
4-(2-Ethyl-butyrylamino)-N-(5-methyl-isoxazol-3-yl)-benzamide
4-[(2-ethylbutanoyl)amino]-N-(5-methyl-3-isoxazolyl)benzamide
4-[(2-ethylbutanoyl)amino]-N-(5-methylisoxazol-3-yl)benzamide
667435-17-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/41971464 [DBID]
BAS 12770829 [DBID]
ZINC01010685 [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: 470.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.2±27.3 °C
    Index of Refraction: 1.599
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.15
    ACD/KOC (pH 5.5): 830.96
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.15
    ACD/KOC (pH 7.4): 830.95
    Polar Surface Area: 84 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 260.1±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-011  (Modified Grain method)
    Subcooled liquid VP: 3.7E-009 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):  78.09
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -11.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0724
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1587
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4216
 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):  4.93E-007 Pa (3.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08 
       Octanol/air (Koa) model:  22.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.5558 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5003
      Log Koc:  3.699 

 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 = 1.199 (BCF = 15.82)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+010  hours   (5.415E+008 days)
    Half-Life from Model Lake : 1.418E+011  hours   (5.908E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.000241        1.49         1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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