ChemSpider 2D Image | 2-(5-Phenyl-1,3,4-oxadiazol-2-yl)phenol | C14H10N2O2

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

  • Molecular FormulaC14H10N2O2
  • Average mass238.241 Da
  • Monoisotopic mass238.074234 Da
  • ChemSpider ID10579755

More details:

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

18233-24-4 [RN]
2-(5-Phenyl-1,3,4-oxadiazol-2-yl)phenol [ACD/IUPAC Name]
2-(5-Phenyl-1,3,4-oxadiazol-2-yl)phenol [German] [ACD/IUPAC Name]
2-(5-Phényl-1,3,4-oxadiazol-2-yl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-(5-phenyl-1,3,4-oxadiazol-2-yl)- [ACD/Index Name]
Phenol, o-(5-phenyl-1,3,4-oxadiazol-2-yl)-
[18233-24-4] [RN]
2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazole
2-(5-Phenyl-[1,3,4]oxadiazol-2-yl)phenol
2-(5-Phenyl-[1,3,4]oxadiazol-2-yl)-phenol

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

MFCD00228304 [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: 423.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 209.7±29.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.75
    ACD/KOC (pH 5.5): 1093.44
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 87.38
    ACD/KOC (pH 7.4): 772.04
    Polar Surface Area: 59 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 187.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.08E-007 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):  2123
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  957.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.058E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8780
   Biowin2 (Non-Linear Model)     :   0.9116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7511  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1415
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2761
 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):  2.77E-005 Pa (2.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.796 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3363 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.294E+004
      Log Koc:  4.361 

 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 = 0.825 (BCF = 6.688)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.135E+008  hours   (2.139E+007 days)
    Half-Life from Model Lake : 5.602E+009  hours   (2.334E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.000212        8.19         1000       
   Water     23              360          1000       
   Soil      76.9            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 707 hr

    Click to predict properties on the Chemicalize site


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