ChemSpider 2D Image | Methyl 3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylate | C14H15NO6

Methyl 3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylate

  • Molecular FormulaC14H15NO6
  • Average mass293.272 Da
  • Monoisotopic mass293.089935 Da
  • ChemSpider ID678798

More details:

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

3-(3,4,5-Triméthoxyphényl)-1,2-oxazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-(3,4,5-Trimethoxy-phenyl)-isoxazole-5-carboxylic acid methyl ester
5-Isoxazolecarboxylic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester [ACD/Index Name]
Methyl 3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylate [ACD/IUPAC Name]
Methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-carboxylat [German] [ACD/IUPAC Name]
330558-47-9 [RN]
methyl 3-(3,4,5-trimethoxyphenyl)isoxazole-5-carboxylate

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

BAS 03213406 [DBID]
EU-0037587 [DBID]
ZINC00266319 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 430.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.9±28.7 °C
    Index of Refraction: 1.519
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.32
    ACD/KOC (pH 5.5): 144.73
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.32
    ACD/KOC (pH 7.4): 144.73
    Polar Surface Area: 80 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 240.6±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-007  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  1616
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1778
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7954
   Biowin6 (MITI Non-Linear Model):   0.7133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9374
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7064 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2624
      Log Koc:  3.419 

 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 = 0.129 (BCF = 1.347)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+008  hours   (7.191E+006 days)
    Half-Life from Model Lake : 1.883E+009  hours   (7.844E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.91e-005       1.27         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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