ChemSpider 2D Image | 4-[(3-Methoxyphenoxy)methyl]-5-methyl-3-isoxazolecarboxylic acid | C13H13NO5

4-[(3-Methoxyphenoxy)methyl]-5-methyl-3-isoxazolecarboxylic acid

  • Molecular FormulaC13H13NO5
  • Average mass263.246 Da
  • Monoisotopic mass263.079376 Da
  • ChemSpider ID6332048

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

3-Isoxazolecarboxylic acid, 4-[(3-methoxyphenoxy)methyl]-5-methyl- [ACD/Index Name]
4-(3-methoxyphenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
4-[(3-Methoxyphenoxy)methyl]-5-methyl-1,2-oxazol-3-carbonsäure [German] [ACD/IUPAC Name]
4-[(3-Methoxyphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid [ACD/IUPAC Name]
4-[(3-Methoxyphenoxy)methyl]-5-methyl-3-isoxazolecarboxylic acid
905808-61-9 [RN]
Acide 4-[(3-méthoxyphénoxy)méthyl]-5-méthyl-1,2-oxazole-3-carboxylique [French] [ACD/IUPAC Name]
4-((3-Methoxyphenoxy)methyl)-5-methylisoxazole-3-carboxylic acid
4-(3-Methoxyphenoxymethyl)-5-methylisoxazole-3-carboxylic acid
4-(3-Methoxy-phenoxymethyl)-5-methyl-isoxazole-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06805577 [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: 466.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 235.9±27.3 °C
    Index of Refraction: 1.566
    Molar Refractivity: 66.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.38
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 203.0±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-007  (Modified Grain method)
    Subcooled liquid VP: 9.68E-006 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):  142.5
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.605E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1176
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7154
   Biowin6 (MITI Non-Linear Model):   0.6679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6173
 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):  0.00129 Pa (9.68E-006 mm Hg)
  Log Koa (Koawin est  ): 13.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  5.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0775 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1830 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.3
      Log Koc:  2.432 

 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: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+009  hours   (1.112E+008 days)
    Half-Life from Model Lake : 2.911E+010  hours   (1.213E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       3.25e-006       1.24         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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