ChemSpider 2D Image | 4-(3-(P-tolyl)-1,2,4-oxadiazol-5-yl)butanoic acid | C13H14N2O3

4-(3-(P-tolyl)-1,2,4-oxadiazol-5-yl)butanoic acid

  • Molecular FormulaC13H14N2O3
  • Average mass246.262 Da
  • Monoisotopic mass246.100449 Da
  • ChemSpider ID1851567

More details:

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

1,2,4-Oxadiazole-5-butanoic acid, 3-(4-methylphenyl)- [ACD/Index Name]
4-(3-(P-tolyl)-1,2,4-oxadiazol-5-yl)butanoic acid
4-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid [ACD/IUPAC Name]
4-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]butansäure [German] [ACD/IUPAC Name]
851628-34-7 [RN]
Acide 4-[3-(4-méthylphényl)-1,2,4-oxadiazol-5-yl]butanoïque [French] [ACD/IUPAC Name]
[851628-34-7] [RN]
1,2,4-OXADIAZOLE-5-BUTANOICACID, 3-(4-METHYLPHENYL)-
4-(3-p-Tolyl-[1,2,4]oxadiazol-5-yl)-butyric acid
4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoicacid

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

BAS 09890672 [DBID]
MFCD06383511 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 457.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 230.4±31.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 4.41
    ACD/KOC (pH 5.5): 53.08
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 200.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
    Subcooled liquid VP: 6.53E-006 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):  241.8
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  639.1 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 :   2.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.7873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2781
   Biowin6 (MITI Non-Linear Model):   0.1271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1996
 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):  0.000871 Pa (6.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2319 E-12 cm3/molecule-sec
      Half-Life =     0.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.2
      Log Koc:  2.505 

 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: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.19E+007  hours   (1.329E+006 days)
    Half-Life from Model Lake :  3.48E+008  hours   (1.45E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.000592        21           1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.208           3.24e+003    0          
     Persistence Time: 768 hr

    Click to predict properties on the Chemicalize site


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