ChemSpider 2D Image | 6-Bromo-2-methyl[1,2,4]triazolo[1,5-a]pyridine | C7H6BrN3

6-Bromo-2-methyl[1,2,4]triazolo[1,5-a]pyridine

  • Molecular FormulaC7H6BrN3
  • Average mass212.047 Da
  • Monoisotopic mass210.974503 Da
  • ChemSpider ID531291

More details:

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

[1,2,4]Triazolo[1,5-a]pyridine, 6-bromo-2-methyl- [ACD/Index Name]
6-Brom-2-methyl[1,2,4]triazolo[1,5-a]pyridin [German] [ACD/IUPAC Name]
6-Bromo-2-methyl[1,2,4]triazolo[1,5-a]pyridine [ACD/IUPAC Name]
6-Bromo-2-methyl-[1,2,4]triazolo[1,5-a]pyridine
6-Bromo-2-méthyl[1,2,4]triazolo[1,5-a]pyridine [French] [ACD/IUPAC Name]
6-Bromo-2-methyl-1,2,4-triazolo(2,3-a)pyridine
7169-95-1 [RN]
[1,2,4]Triazolo[1,5-a]pyridine,6-bromo-2-methyl-
[7169-95-1] [RN]
1,2,4]Triazolo[1,5-a]pyridine,6-bromo-2- methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 47.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.49
ACD/KOC (pH 5.5): 212.01
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.50
ACD/KOC (pH 7.4): 212.22
Polar Surface Area: 30 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 120.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00084  (Modified Grain method)
    Subcooled liquid VP: 0.00419 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):  353.2
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1299.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.636E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -6.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.2491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3142
   Biowin6 (MITI Non-Linear Model):   0.1937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.559 Pa (0.00419 mm Hg)
  Log Koa (Koawin est  ): 9.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-006 
       Octanol/air (Koa) model:  0.000356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000194 
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.0277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8959 E-12 cm3/molecule-sec
      Half-Life =    11.939 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 1.131 (BCF = 13.52)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.11E+005  hours   (8793 days)
    Half-Life from Model Lake : 2.302E+006  hours   (9.593E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.034           287          1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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