ChemSpider 2D Image | 2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylate | C15H16N2O6

2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

  • Molecular FormulaC15H16N2O6
  • Average mass320.297 Da
  • Monoisotopic mass320.100830 Da
  • ChemSpider ID4994578

More details:

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

2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate [ACD/IUPAC Name]
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-carboxylat [German] [ACD/IUPAC Name]
3,5-Methano-2H-cyclopenta[b]furan-7-carboxylic acid, hexahydro-2-oxo-, 2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl ester [ACD/Index Name]
5-Oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate de 2-[(5-méthyl-1,2-oxazol-3-yl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1005288-60-7 [RN]
2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate
2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate
AGN-PC-00I413
AK-918/43446582
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13108099 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 628.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.6±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.94
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.21
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.20
    Polar Surface Area: 108 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 216.6±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-010  (Modified Grain method)
    Subcooled liquid VP: 2.51E-008 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):  2595
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1792.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.044E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2082
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7741
   Biowin6 (MITI Non-Linear Model):   0.4353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1279
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 12.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3234 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.3
      Log Koc:  2.280 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+012  hours   (4.28E+010 days)
    Half-Life from Model Lake : 1.121E+013  hours   (4.669E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.23e-007       1.61         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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