ChemSpider 2D Image | 5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol | C7H5N3OS

5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol

  • Molecular FormulaC7H5N3OS
  • Average mass179.199 Da
  • Monoisotopic mass179.015335 Da
  • ChemSpider ID573682

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 5-(3-pyridinyl)- [ACD/Index Name]
3690-46-8 [RN]
5-(3-Pyridinyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-(3-Pyridinyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(3-Pyridinyl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol
5-(pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione
5-(pyridin-3-yl)-1,3,4-oxadiazole-2-thiol
5-Pyridin-3-yl-[1,3,4]oxadiazole-2-thiol
MFCD00139080 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

680788_ALDRICH [DBID]
A3662/0155203 [DBID]
A3847/0163388 [DBID]
EU-0065315 [DBID]
MLS000079994 [DBID]
SMR000035316 [DBID]
ZINC00264365 [DBID]
ZINC01254432 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 343.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 161.4±28.4 °C
Index of Refraction: 1.620
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 129.8±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-005 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):  8095
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5500.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5077
   Biowin2 (Non-Linear Model)     :   0.2361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1784
   Biowin6 (MITI Non-Linear Model):   0.0674
 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):  0.0016 Pa (1.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.000541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0634 
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.0415 

 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): 0.0969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.71
      Log Koc:  1.375 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.394E+006  hours   (3.081E+005 days)
    Half-Life from Model Lake : 8.066E+007  hours   (3.361E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00148         4.02         1000       
   Water     40.9            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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