ChemSpider 2D Image | 1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-2-butanyl N-benzoylleucinate | C21H27N3O5

1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-2-butanyl N-benzoylleucinate

  • Molecular FormulaC21H27N3O5
  • Average mass401.456 Da
  • Monoisotopic mass401.195068 Da
  • ChemSpider ID2399491

More details:

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

1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-2-butanyl N-benzoylleucinate [ACD/IUPAC Name]
1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-2-butanyl-N-benzoylleucinat [German] [ACD/IUPAC Name]
1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl N-benzoylleucinate
Leucine, N-benzoyl-, 1-[[(5-methyl-3-isoxazolyl)amino]carbonyl]propyl ester [ACD/Index Name]
N-Benzoylleucinate de 1-[(5-méthyl-1,2-oxazol-3-yl)amino]-1-oxo-2-butanyle [French] [ACD/IUPAC Name]
[1-[(5-METHYL-1,2-OXAZOL-3-YL)AMINO]-1-OXOBUTAN-2-YL] 2-BENZAMIDO-4-METHYLPENTANOATE
1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl N-(phenylcarbonyl)leucinate
2-Benzoylamino-4-methyl-pentanoic acid 1-(5-methyl-isoxazol-3-ylcarbamoyl)-propyl ester

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

AK-968/15361480 [DBID]
BAS 03424740 [DBID]
ZINC02759118 [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: 655.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.64
ACD/KOC (pH 5.5): 841.40
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.62
ACD/KOC (pH 7.4): 841.29
Polar Surface Area: 111 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 336.2±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  8.113
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3337
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8447  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5383
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 15.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  446 
   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 = 172.5334 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5458
      Log Koc:  3.737 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.253E-006  L/mol-sec
  Kb Half-Life at pH 8:    2661.289  years  
  Kb Half-Life at pH 7: 2.661E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.615 (BCF = 41.23)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.501E+010  hours   (3.542E+009 days)
    Half-Life from Model Lake : 9.274E+011  hours   (3.864E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00141         1.49         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.301           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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