ChemSpider 2D Image | 5-(3-methoxyphenyl)isoxazole-3-carboxylic acid | C11H9NO4

5-(3-methoxyphenyl)isoxazole-3-carboxylic acid

  • Molecular FormulaC11H9NO4
  • Average mass219.193 Da
  • Monoisotopic mass219.053162 Da
  • ChemSpider ID930311

More details:

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

3-Isoxazolecarboxylic acid, 5-(3-methoxyphenyl)- [ACD/Index Name]
5-(3-Methoxyphenyl)-1,2-oxazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-(3-Methoxyphenyl)-1,2-oxazole-3-carboxylic acid [ACD/IUPAC Name]
5-(3-methoxyphenyl)isoxazole-3-carboxylic acid
5-(3-Methoxy-phenyl)-isoxazole-3-carboxylic acid
668971-56-0 [RN]
Acide 5-(3-méthoxyphényl)-1,2-oxazole-3-carboxylique [French] [ACD/IUPAC Name]
[668971-56-0] [RN]
2-(4-Methyl-1-piperazinyl)pyrimidine-5-carbonitrile
3-isoxazolecarboxylic acid, 5-(3-methoxyphenyl)
More...

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

MFCD05238071 [DBID]
BAS 11730013 [DBID]
MLS000124045 [DBID]
SMR000124563 [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: 452.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 227.2±25.9 °C
    Index of Refraction: 1.570
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.61
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 167.3±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  764.8
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  378.17 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 :   5.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -9.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9520
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6737
   Biowin6 (MITI Non-Linear Model):   0.6423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7230
 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):  0.00419 Pa (3.14E-005 mm Hg)
  Log Koa (Koawin est  ): 11.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000717 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0201 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.3
      Log Koc:  2.325 

 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: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+008  hours   (6.973E+006 days)
    Half-Life from Model Lake : 1.826E+009  hours   (7.606E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       5.24e-005       5.97         1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement