ChemSpider 2D Image | 3-(3-methoxyisoxazol-5-yl)propanoic acid | C7H9NO4

3-(3-methoxyisoxazol-5-yl)propanoic acid

  • Molecular FormulaC7H9NO4
  • Average mass171.151 Da
  • Monoisotopic mass171.053162 Da
  • ChemSpider ID290250

More details:

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

3-(3-Methoxy-1,2-oxazol-5-yl)propanoic acid [ACD/IUPAC Name]
3-(3-Methoxy-1,2-oxazol-5-yl)propansäure [German] [ACD/IUPAC Name]
3-(3-methoxyisoxazol-5-yl)propanoic acid
3-(3-Methoxy-isoxazol-5-yl)-propionic acid
52898-06-3 [RN]
5-Isoxazolepropanoic acid, 3-methoxy- [ACD/Index Name]
Acide 3-(3-méthoxy-1,2-oxazol-5-yl)propanoïque [French] [ACD/IUPAC Name]
[52898-06-3] [RN]
3 - Methoxy - 5 - isoxazolepropanoic acid
3-(3-Methoxy-5-isoxazolyl)propanoic acid
More...

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

MFCD05239782 [DBID]
BAS 07566608 [DBID]
NSC303800 [DBID]
ZERO/005433 [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: 349.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 165.2±23.7 °C
Index of Refraction: 1.497
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 133.4±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000505  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  1.939e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87810 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 :   3.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.865E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -8.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9253
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9950  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5817
   Biowin6 (MITI Non-Linear Model):   0.6193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9301
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 9.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.64
      Log Koc:  1.270 

 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: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.099E+007  hours   (8.744E+005 days)
    Half-Life from Model Lake : 2.289E+008  hours   (9.539E+006 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       0.00081         1.26         1000       
   Water     34.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 610 hr

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