ChemSpider 2D Image | 4,6-Dichloro-2H-[1,2,3]triazolo[4,5-c]pyridine | C5H2Cl2N4

4,6-Dichloro-2H-[1,2,3]triazolo[4,5-c]pyridine

  • Molecular FormulaC5H2Cl2N4
  • Average mass189.002 Da
  • Monoisotopic mass187.965652 Da
  • ChemSpider ID286863

More details:

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

2H-1,2,3-Triazolo[4,5-c]pyridine, 4,6-dichloro- [ACD/Index Name]
4,6-Dichlor-2H-[1,2,3]triazolo[4,5-c]pyridin [German] [ACD/IUPAC Name]
4,6-Dichloro-2H-[1,2,3]triazolo[4,5-c]pyridine [ACD/IUPAC Name]
4,6-Dichloro-2H-[1,2,3]triazolo[4,5-c]pyridine [French] [ACD/IUPAC Name]
1H-1,2,3-TRIAZOLO[4,5-C]PYRIDINE, 4,6-DICHLORO-
4,6-Dichloro-1H-[1,2,3]triazolo[4,5-c]pyridine
4,6-dichloro-2H-triazolo[4,5-c]pyridine
4,6-dichloro-3H-[1,2,3]triazolo[4,5-c]pyridine
501358-54-9 [RN]
8-aza-2,6-dichloroimidazo[4,5-c]pyridine

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

NSC287085 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 401.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 228.8±17.1 °C
    Index of Refraction: 1.742
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 6.72
    ACD/KOC (pH 5.5): 117.98
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.54
    Polar Surface Area: 54 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 90.1±3.0 dyne/cm
    Molar Volume: 105.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  2990
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -4.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2927
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1704
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0639
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 6.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  3.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  3.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2054 E-12 cm3/molecule-sec
      Half-Life =    52.076 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 0.401 (BCF = 2.516)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1918  hours   (79.91 days)
    Half-Life from Model Lake : 2.104E+004  hours   (876.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.52            1.25e+003    1000       
   Water     38.3            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0933          8.1e+003     0          
     Persistence Time: 854 hr

    Click to predict properties on the Chemicalize site


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