ChemSpider 2D Image | 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID | C22H19NO8

5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID

  • Molecular FormulaC22H19NO8
  • Average mass425.388 Da
  • Monoisotopic mass425.111053 Da
  • ChemSpider ID395769

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Isoxazolecarboxylic acid, 5-[3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl]phenyl]-4-(hydroxymethyl)- [ACD/Index Name]
5-(3-{(1E)-3-[3-Hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-4-(hydroxymethyl)-1,2-oxazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-(3-{(1E)-3-[3-Hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid [ACD/IUPAC Name]
5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
Acide 5-(3-{(1E)-3-[3-hydroxy-2-(méthoxycarbonyl)phénoxy]-1-propén-1-yl}phényl)-4-(hydroxyméthyl)-1,2-oxazole-3-carboxylique [French] [ACD/IUPAC Name]
5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid
Isoxazole carboxylic acid analog 8
IX1

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

Density: 1.4±0.1 g/cm3
Boiling Point: 747.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 405.9±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 9.12
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.17
Polar Surface Area: 139 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 302.8±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-017  (Modified Grain method)
    Subcooled liquid VP: 2.16E-014 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):  2.505
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid
       Vinyl/Allyl Ethers-acid
       Benzyl Alcohols-acid
       Salicylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.340E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -18.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3025
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6519
   Biowin6 (MITI Non-Linear Model):   0.3044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7890
 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):  2.88E-012 Pa (2.16E-014 mm Hg)
  Log Koa (Koawin est  ): 22.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+006 
       Octanol/air (Koa) model:  7.43E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.7551 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 204.3551 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2255
      Log Koc:  3.353 

 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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+017  hours   (4.838E+015 days)
    Half-Life from Model Lake : 1.267E+018  hours   (5.278E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       5.84e-006       0.986        1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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