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ChemSpider 2D Image | 5-Chloro[1,2,4]triazolo[4,3-a]pyridine | C6H4ClN3

5-Chloro[1,2,4]triazolo[4,3-a]pyridine

  • Molecular FormulaC6H4ClN3
  • Average mass153.569 Da
  • Monoisotopic mass153.009369 Da
  • ChemSpider ID287341

More details:

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

1,2,4-Triazolo[4,3-a]pyridine, 5-chloro- [ACD/Index Name]
27187-13-9 [RN]
5-Chlor[1,2,4]triazolo[4,3-a]pyridin [German] [ACD/IUPAC Name]
5-Chloro[1,2,4]triazolo[4,3-a]pyridine [ACD/IUPAC Name]
5-Chloro[1,2,4]triazolo[4,3-a]pyridine [French] [ACD/IUPAC Name]
5-Chloro-[1,2,4]triazolo[4,3-a]pyridine
5-Chloro-1,2,4-triazolo[4,3-a]pyridine
MFCD11109431 [MDL number]
617-55-0 [RN]
DS-10166

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

NSC289808 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.713
    Molar Refractivity: 39.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.84
    ACD/KOC (pH 5.5): 123.02
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.84
    ACD/KOC (pH 7.4): 123.06
    Polar Surface Area: 30 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 101.4±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00927  (Modified Grain method)
    Subcooled liquid VP: 0.0239 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):  3241
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1079.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.780E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -4.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4920
   Biowin2 (Non-Linear Model)     :   0.2337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  3.19 Pa (0.0239 mm Hg)
  Log Koa (Koawin est  ): 6.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-007 
       Octanol/air (Koa) model:  5.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-005 
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  4.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7035 E-12 cm3/molecule-sec
      Half-Life =    15.205 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 0.520 (BCF = 3.315)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1689  hours   (70.36 days)
    Half-Life from Model Lake : 1.852E+004  hours   (771.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            365          1000       
   Water     35.8            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 874 hr

    Click to predict properties on the Chemicalize site


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