ChemSpider 2D Image | 3-(pyridin-3-yl)-1,2,4-oxadiazol-5-ol | C7H5N3O2

3-(pyridin-3-yl)-1,2,4-oxadiazol-5-ol

  • Molecular FormulaC7H5N3O2
  • Average mass163.133 Da
  • Monoisotopic mass163.038177 Da
  • ChemSpider ID413086

More details:

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

1,2,4-Oxadiazol-5(4H)-one, 3-(3-pyridinyl)- [ACD/Index Name]
1198-99-8 [RN]
3-(3-Pyridinyl)-1,2,4-oxadiazol-5(2H)-on [German] [ACD/IUPAC Name]
3-(3-Pyridinyl)-1,2,4-oxadiazol-5(2H)-one [ACD/IUPAC Name]
3-(3-Pyridinyl)-1,2,4-oxadiazol-5(2H)-one [French] [ACD/IUPAC Name]
3-(Pyridin-3-yl)-1,2,4-oxadiazol-5(4H)-one
3-(pyridin-3-yl)-1,2,4-oxadiazol-5-ol
3-(pyridin-3-yl)-2,5-dihydro-1,2,4-oxadiazol-5-one
3-(PYRIDIN-3-YL)-2H-1,2,4-OXADIAZOL-5-ONE
1,2,4-Oxadiazol-5(2H)-one, 3-(3-pyridinyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS065865 [DBID]
AIDS-065865 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.702
    Molar Refractivity: 41.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.95
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.08
    ACD/LogD (pH 7.4): -1.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 63.3±7.0 dyne/cm
    Molar Volume: 106.1±7.0 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) =  -1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  1e+006
       log Kow used: -1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.808E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.49  (KowWin est)
  Log Kaw used:  -9.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5153
   Biowin2 (Non-Linear Model)     :   0.2797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2262
   Biowin6 (MITI Non-Linear Model):   0.1031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0954
 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):  0.000653 Pa (4.9E-006 mm Hg)
  Log Koa (Koawin est  ): 8.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00459 
       Octanol/air (Koa) model:  3.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.0031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8152 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4123
      Log Koc:  3.615 

 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: -1.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.493E+008  hours   (6.219E+006 days)
    Half-Life from Model Lake : 1.628E+009  hours   (6.785E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.45e-005       4.02         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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