ChemSpider 2D Image | 2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1-(1-naphthyl)-5-oxo-3-pyrrolidinecarboxylate | C21H19N3O5

2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1-(1-naphthyl)-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC21H19N3O5
  • Average mass393.393 Da
  • Monoisotopic mass393.132477 Da
  • ChemSpider ID4994589

More details:

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

1-(1-Naphtyl)-5-oxo-3-pyrrolidinecarboxylate de 2-[(5-méthyl-1,2-oxazol-3-yl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1-(1-naphthyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1-(1-naphthyl)-5-oxopyrrolidine-3-carboxylate
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl-1-(1-naphthyl)-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(1-naphthalenyl)-5-oxo-, 2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl ester [ACD/Index Name]
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylate
1-Naphthalen-1-yl-5-oxo-pyrrolidine-3-carboxylic acid (5-methyl-isoxazol-3-ylcarbamoyl)-methyl ester
2-((5-methylisoxazol-3(2H)-ylidene)amino)-2-oxoethyl 1-(naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylate
2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1-(naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylate
2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl 1-(1-naphthyl)-5-oxo-3-pyrrolidinecarboxylate
More...

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

ASN 13111372 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 739.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.8±3.0 kJ/mol
    Flash Point: 400.9±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.42
    ACD/KOC (pH 5.5): 401.09
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.41
    ACD/KOC (pH 7.4): 400.97
    Polar Surface Area: 102 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 68.4±3.0 dyne/cm
    Molar Volume: 282.0±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-014  (Modified Grain method)
    Subcooled liquid VP: 2.54E-011 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):  181.6
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -14.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2094
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3473
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4376
 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):  3.39E-009 Pa (2.54E-011 mm Hg)
  Log Koa (Koawin est  ): 15.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  886 
       Octanol/air (Koa) model:  964 
   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 = 295.4969 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.062 Min
   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    :  1.735E+004
      Log Koc:  4.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.074E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.659  days   
  Kb Half-Life at pH 7:       2.044  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.443 (BCF = 2.774)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.177E+012  hours   (2.574E+011 days)
    Half-Life from Model Lake : 6.738E+013  hours   (2.808E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000141        0.869        1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement