ChemSpider 2D Image | 3-(2-Thienyl)[1,2,4]triazolo[4,3-a]pyridine | C10H7N3S

3-(2-Thienyl)[1,2,4]triazolo[4,3-a]pyridine

  • Molecular FormulaC10H7N3S
  • Average mass201.248 Da
  • Monoisotopic mass201.036072 Da
  • ChemSpider ID1044018

More details:

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

1,2,4-Triazolo[4,3-a]pyridine, 3-(2-thienyl)- [ACD/Index Name]
3-(2-Thienyl)[1,2,4]triazolo[4,3-a]pyridin [German] [ACD/IUPAC Name]
3-(2-Thienyl)[1,2,4]triazolo[4,3-a]pyridine [ACD/IUPAC Name]
3-(2-Thiényl)[1,2,4]triazolo[4,3-a]pyridine [French] [ACD/IUPAC Name]
2-(4-hydro-1,2,4-triazolo[4,5-a]pyridin-3-yl)thiophene
3-(2-THIENYL)-1,2,4-TRIAZOLO[4,3-A]PYRIDINE
3-(thiophen-2-yl)[1,2,4]triazolo[4,3-a]pyridine
3-(thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
3-Thiophen-2-yl-[1,2,4]triazolo[4,3-a]pyridine
5528-53-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3639/0154445 [DBID]
MLS000065523 [DBID]
SDCCGMLS-0023119.P002 [DBID]
SMR000080108 [DBID]
ZINC01050997 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.762
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.65
ACD/KOC (pH 5.5): 324.55
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.72
ACD/KOC (pH 7.4): 325.45
Polar Surface Area: 58 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 142.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-006  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  301
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.668E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -7.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6517
   Biowin2 (Non-Linear Model)     :   0.5377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.0128 Pa (9.57E-005 mm Hg)
  Log Koa (Koawin est  ): 10.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.00518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00842 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2931 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 1.244 (BCF = 17.54)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.163E+006  hours   (9.012E+004 days)
    Half-Life from Model Lake :  2.36E+007  hours   (9.832E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.00697         14           1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 751 hr

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