ChemSpider 2D Image | 3-Ethyl 4-[[(4-carboxyphenyl)amino]methyl]-5-methyl-3-isoxazolecarboxylate | C15H16N2O5

3-Ethyl 4-[[(4-carboxyphenyl)amino]methyl]-5-methyl-3-isoxazolecarboxylate

  • Molecular FormulaC15H16N2O5
  • Average mass304.298 Da
  • Monoisotopic mass304.105927 Da
  • ChemSpider ID12557309

More details:

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

3-Ethyl 4-[[(4-carboxyphenyl)amino]methyl]-5-methyl-3-isoxazolecarboxylate
3-Isoxazolecarboxylic acid, 4-[[(4-carboxyphenyl)amino]methyl]-5-methyl-, 3-ethyl ester [ACD/Index Name]
4-({[3-(Ethoxycarbonyl)-5-methyl-1,2-oxazol-4-yl]methyl}amino)benzoesäure [German] [ACD/IUPAC Name]
4-({[3-(Ethoxycarbonyl)-5-methyl-1,2-oxazol-4-yl]methyl}amino)benzoic acid [ACD/IUPAC Name]
938022-07-2 [RN]
Acide 4-({[3-(éthoxycarbonyl)-5-méthyl-1,2-oxazol-4-yl]méthyl}amino)benzoïque [French] [ACD/IUPAC Name]
4-(((3-(Ethoxycarbonyl)-5-methylisoxazol-4-yl)methyl)amino)benzoic acid
4-(([3-(Ethoxycarbonyl)-5-methylisoxazol-4-yl]methyl)amino)benzoic acid
4-({[3-(ethoxycarbonyl)-5-methylisoxazol-4-yl]methyl}amino)benzoic acid
MFCD08558459

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 281.1±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 9.11
    ACD/KOC (pH 5.5): 97.06
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.90
    Polar Surface Area: 102 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 228.8±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  223.6
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.507E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -13.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7746
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4383
   Biowin6 (MITI Non-Linear Model):   0.1851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1813
 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):  9.11E-005 Pa (6.83E-007 mm Hg)
  Log Koa (Koawin est  ): 15.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  910 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8989 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.1
      Log Koc:  2.258 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+012  hours   (6.304E+010 days)
    Half-Life from Model Lake : 1.651E+013  hours   (6.878E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.69e-008       7.15         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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