ChemSpider 2D Image | triazolopyridine | C5H4N4

triazolopyridine

  • Molecular FormulaC5H4N4
  • Average mass120.112 Da
  • Monoisotopic mass120.043594 Da
  • ChemSpider ID119862

More details:

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

1H-[1,2,3]Triazolo[4,5-b]pyridin [German] [ACD/IUPAC Name]
1H-[1,2,3]Triazolo[4,5-b]pyridine [ACD/IUPAC Name]
1H-[1,2,3]Triazolo[4,5-b]pyridine [French] [ACD/IUPAC Name]
1H-1,2,3-Triazolo[4,5-b]pyridine [ACD/Index Name]
273-34-7 [RN]
3H-[1,2,3]Triazolo[4,5-b]pyridin [German] [ACD/IUPAC Name]
3H-[1,2,3]Triazolo[4,5-b]pyridine [ACD/IUPAC Name]
3H-[1,2,3]Triazolo[4,5-b]pyridine [French] [ACD/IUPAC Name]
3H-1,2,3-triazolo[4,5-b]pyridine [ACD/Index Name]
triazolopyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00134183 [DBID]
361011_ALDRICH [DBID]
AIDS020775 [DBID]
AIDS-020775 [DBID]
MFCD01659957 [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: 397.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 209.9±13.3 °C
Index of Refraction: 1.738
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.01
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.04
Polar Surface Area: 54 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 92.9±3.0 dyne/cm
Molar Volume: 81.5±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00027  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  3725
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6904
   Biowin2 (Non-Linear Model)     :   0.7864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.3586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 8.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  4.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.00344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0000 E-12 cm3/molecule-sec
      Half-Life =    10.696 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.342E+006  hours   (1.392E+005 days)
    Half-Life from Model Lake : 3.646E+007  hours   (1.519E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00449         257          1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

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