ChemSpider 2D Image | 3-Phenyl-1,2,4-oxadiazol-5(2H)-one | C8H6N2O2

3-Phenyl-1,2,4-oxadiazol-5(2H)-one

  • Molecular FormulaC8H6N2O2
  • Average mass162.145 Da
  • Monoisotopic mass162.042923 Da
  • ChemSpider ID66454

More details:

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

1,2,4-Oxadiazol-5-ol, 3-phenyl- [ACD/Index Name]
1456-22-0 [RN]
215-938-8 [EINECS]
3-Phenyl-1,2,4-oxadiazol-5(2H)-on [German] [ACD/IUPAC Name]
3-Phenyl-1,2,4-oxadiazol-5(2H)-one [ACD/IUPAC Name]
3-Phényl-1,2,4-oxadiazol-5(2H)-one [French] [ACD/IUPAC Name]
5-hydroxy-3-phenyl-1,2,4-oxadiazole
[1456-22-0] [RN]
14786-04-0 [RN]
3-Phenyl-[1,2,4]oxadiazol-5-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 351.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 166.2±23.2 °C
    Index of Refraction: 1.588
    Molar Refractivity: 41.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 22.73
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 59 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 122.4±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-007  (Modified Grain method)
    Subcooled liquid VP: 6.65E-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):  1.219e+005
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.264E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -6.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7984
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2708
   Biowin6 (MITI Non-Linear Model):   0.1744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.000887 Pa (6.65E-006 mm Hg)
  Log Koa (Koawin est  ): 6.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  7.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  6.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2958 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+005  hours   (8111 days)
    Half-Life from Model Lake : 2.124E+006  hours   (8.849E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0852          3.81         1000       
   Water     40.2            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 523 hr

    Click to predict properties on the Chemicalize site


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