ChemSpider 2D Image | 3-(3-Phenyl-1,2,4-oxadiazol-5-yl)propanoic acid | C11H10N2O3

3-(3-Phenyl-1,2,4-oxadiazol-5-yl)propanoic acid

  • Molecular FormulaC11H10N2O3
  • Average mass218.209 Da
  • Monoisotopic mass218.069138 Da
  • ChemSpider ID579471

More details:

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

1,2,4-Oxadiazole-5-propanoic acid, 3-phenyl- [ACD/Index Name]
24088-59-3 [RN]
3-(3-Phenyl-1,2,4-oxadiazol-5-yl)propanoic acid [ACD/IUPAC Name]
3-(3-Phenyl-1,2,4-oxadiazol-5-yl)propansäure [German] [ACD/IUPAC Name]
3-(3-phenyl-1,2,4-oxadiazol-5-yl)propionic acid
Acide 3-(3-phényl-1,2,4-oxadiazol-5-yl)propanoïque [French] [ACD/IUPAC Name]
1,2,4-Oxadiazole-5-propanoicacid, 3-phenyl-
3- propanoate
3-(3-Phenyl-[1,2,4]oxadiazol-5-yl)-propionic acid
3-(3-Phenyl-1,2,4-oxadiazol-5-yl)propanoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05130956 [DBID]
MLS000083177 [DBID]
SMR000047217 [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: 433.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 215.9±29.3 °C
    Index of Refraction: 1.570
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.93
    ACD/LogD (pH 7.4): -1.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 167.9±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  2643
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6537.7 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 :   1.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -9.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8991
   Biowin2 (Non-Linear Model)     :   0.9493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0287  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2789
   Biowin6 (MITI Non-Linear Model):   0.1501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.0185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9178 E-12 cm3/molecule-sec
      Half-Life =     1.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.2
      Log Koc:  2.030 

 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: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.413E+007  hours   (1.839E+006 days)
    Half-Life from Model Lake : 4.814E+008  hours   (2.006E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000407        25.9         1000       
   Water     25.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 684 hr

    Click to predict properties on the Chemicalize site


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