ChemSpider 2D Image | methyl 2-(4-hydroxyisoxazolidine-2-carbonyl)benzoate | C12H13NO5

methyl 2-(4-hydroxyisoxazolidine-2-carbonyl)benzoate

  • Molecular FormulaC12H13NO5
  • Average mass251.235 Da
  • Monoisotopic mass251.079376 Da
  • ChemSpider ID2044581

More details:

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

2-[(4-Hydroxy-1,2-oxazolidin-2-yl)carbonyl]benzoate de méthyle [French] [ACD/IUPAC Name]
80041-99-2 [RN]
Benzoic acid, 2-[(4-hydroxy-2-isoxazolidinyl)carbonyl]-, methyl ester [ACD/Index Name]
methyl 2-(4-hydroxyisoxazolidine-2-carbonyl)benzoate
Methyl 2-[(4-hydroxy-1,2-oxazolidin-2-yl)carbonyl]benzoate [ACD/IUPAC Name]
Methyl-2-[(4-hydroxy-1,2-oxazolidin-2-yl)carbonyl]benzoat [German] [ACD/IUPAC Name]
[80041-99-2] [RN]
1-TriMethylsilylpropynl boronic ester
2-(4-Hydroxy-isoxazolidine-2-carbonyl)-benzoic acid methyl ester
2-(Phenylsulfinyl)acetamide [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 483.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 246.2±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.93
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.08
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.08
    Polar Surface Area: 76 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 182.7±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 2.51E-007 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):  1.226e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7798e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.586E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -13.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9608
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9441  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5548
   Biowin6 (MITI Non-Linear Model):   0.3933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4788
 Ready Biodegradability Prediction:   YES

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-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  29.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4720 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.48
      Log Koc:  1.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.158E+012  hours   (8.992E+010 days)
    Half-Life from Model Lake : 2.354E+013  hours   (9.81E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.91e-008       10.1         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

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