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Search term: IOZYPKJEEVWTQK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (5S,6S)-5-(Methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid | C11H13NO5

(5S,6S)-5-(Methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid

  • Molecular FormulaC11H13NO5
  • Average mass239.225 Da
  • Monoisotopic mass239.079376 Da
  • ChemSpider ID10009292

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5S,6S)-5-(Methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-6-carbonsäure [German] [ACD/IUPAC Name]
(5S,6S)-5-(Methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-6-carboxylic acid [ACD/IUPAC Name]
1,2-Benzisoxazole-5,6-dicarboxylic acid, 4,5,6,7-tetrahydro-6-methyl-, 5-methyl ester, (5S,6S)- [ACD/Index Name]
Acide (5S,6S)-5-(méthoxycarbonyl)-6-méthyl-4,5,6,7-tétrahydro-1,2-benzoxazole-6-carboxylique [French] [ACD/IUPAC Name]
(5S,6S)-5-(methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydrobenzo[d]isoxazole-6-carboxylic acid
(5S,6S)-5-methoxycarbonyl-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid
484674-74-0 [RN]
5-(methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-6-carboxylic acid
IOZYPKJEEVWTQK-HQJQHLMTSA-N

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

AC-776/15493016 [DBID]
MLS000705148 [DBID]
SMR000230407 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 414.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 204.3±28.7 °C
    Index of Refraction: 1.522
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.63
    ACD/LogD (pH 7.4): -2.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 180.6±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-006  (Modified Grain method)
    Subcooled liquid VP: 9.95E-005 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):  5430
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.145E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8059
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8266  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5030
   Biowin6 (MITI Non-Linear Model):   0.3497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4018
 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):  0.0133 Pa (9.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.0908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0081 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6611 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.53
      Log Koc:  1.810 

 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: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.187E+008  hours   (2.995E+007 days)
    Half-Life from Model Lake :  7.84E+009  hours   (3.267E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.75e-005       8.11         1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 630 hr

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