ChemSpider 2D Image | 3-(5-Mercapto-1,3,4-Oxadiazol-2-Yl)-Phenol | C8H6N2O2S

3-(5-Mercapto-1,3,4-Oxadiazol-2-Yl)-Phenol

  • Molecular FormulaC8H6N2O2S
  • Average mass194.210 Da
  • Monoisotopic mass194.014999 Da
  • ChemSpider ID651664

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

1,3,4-Oxadiazole-2(3H)-thione, 5-(3-hydroxyphenyl)- [ACD/Index Name]
299465-12-6 [RN]
3-(5-Mercapto-1,3,4-Oxadiazol-2-Yl)-Phenol
5-(3-Hydroxyphenyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-(3-Hydroxyphenyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(3-Hydroxyphényl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
3-(5-Mercapto-[1,3,4]oxadiazol-2-yl)-phenol
3-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol
4V2 [WLN]
5-(3-hydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01842473 [DBID]
MFCD00806253 [DBID]
NSC524085 [DBID]
ZINC00187358 [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: 327.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 151.9±28.4 °C
    Index of Refraction: 1.723
    Molar Refractivity: 50.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.31
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 86 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 126.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  6441
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  928.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.602E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -9.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7709
   Biowin2 (Non-Linear Model)     :   0.7612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8264  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2315
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 11.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  0.0348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5643 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.4
      Log Koc:  1.584 

 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 = 0.600 (BCF = 3.978)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.644E+007  hours   (4.019E+006 days)
    Half-Life from Model Lake : 1.052E+009  hours   (4.384E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000591        1.88         1000       
   Water     26.6            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 672 hr

    Click to predict properties on the Chemicalize site


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