ChemSpider 2D Image | 5-(4-Pyridinyl)-3-[(2-pyridinylamino)methyl]-1,3,4-oxadiazole-2(3H)-thione | C13H11N5OS

5-(4-Pyridinyl)-3-[(2-pyridinylamino)methyl]-1,3,4-oxadiazole-2(3H)-thione

  • Molecular FormulaC13H11N5OS
  • Average mass285.324 Da
  • Monoisotopic mass285.068420 Da
  • ChemSpider ID1239985

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 5-(4-pyridinyl)-3-[(2-pyridinylamino)methyl]- [ACD/Index Name]
5-(4-Pyridinyl)-3-[(2-pyridinylamino)methyl]-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-(4-Pyridinyl)-3-[(2-pyridinylamino)methyl]-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(4-Pyridinyl)-3-[(2-pyridinylamino)méthyl]-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-(4-pyridyl)-3-[(2-pyridylamino)methyl]-1,3,4-oxadiazoline-2-thione
5-(pyridin-4-yl)-3-[(pyridin-2-ylamino)methyl]-1,3,4-oxadiazole-2(3H)-thione
5-Pyridin-4-yl-3-(pyridin-2-ylaminomethyl)-3H-[1,3,4]oxadiazole-2-thione
5-pyridin-4-yl-3-[(pyridin-2-ylamino)methyl]-1,3,4-oxadiazole-2(3H)-thione

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

A3592/0152279 [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: 468.7±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±30.9 °C
Index of Refraction: 1.723
Molar Refractivity: 79.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 49.34
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 97.14
Polar Surface Area: 95 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 201.2±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  124.3
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.880E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -12.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0688
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0053  (months      )
   Biowin4 (Primary Survey Model) :   3.2902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2462
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1029
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 15.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6915 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.4
      Log Koc:  2.458 

 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 = 1.175 (BCF = 14.97)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+011  hours   (7.506E+009 days)
    Half-Life from Model Lake : 1.965E+012  hours   (8.188E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.29e-007       2.86         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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