ChemSpider 2D Image | 3,3'-ethane-1,2-diylbis(7-methyl[1,2,4]triazolo[4,3-a]pyridine) | C16H16N6

3,3'-ethane-1,2-diylbis(7-methyl[1,2,4]triazolo[4,3-a]pyridine)

  • Molecular FormulaC16H16N6
  • Average mass292.338 Da
  • Monoisotopic mass292.143646 Da
  • ChemSpider ID290139

More details:

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

1,2,4-Triazolo[4,3-a]pyridine, 3,3'-(1,2-ethanediyl)bis[7-methyl- [ACD/Index Name]
3,3'-(1,2-Ethandiyl)bis(7-methyl[1,2,4]triazolo[4,3-a]pyridin) [German] [ACD/IUPAC Name]
3,3'-(1,2-Ethanediyl)bis(7-methyl[1,2,4]triazolo[4,3-a]pyridine) [ACD/IUPAC Name]
3,3'-(1,2-Éthanediyl)bis(7-méthyl[1,2,4]triazolo[4,3-a]pyridine) [French] [ACD/IUPAC Name]
3,3'-ethane-1,2-diylbis(7-methyl[1,2,4]triazolo[4,3-a]pyridine)
7-methyl-3-(2-(7-methyl[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)[1,2,4]triazolo[4,3-a]pyridine
1,2,4-TRIAZOLO[4,3-A]PYRIDINE,3,3'-(1,2-ETHANEDIYL)BIS[7-METHYL-
64762-53-4 [RN]
7-methyl-3-(2-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridine
7-Methyl-3-[2-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014676 [DBID]
NCI60_002562 [DBID]
NCIStruc1_000837 [DBID]
NCIStruc2_000846 [DBID]
NSC303530 [DBID]
NSC-303530 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.731
Molar Refractivity: 85.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 25.81
ACD/KOC (pH 5.5): 351.85
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.02
ACD/KOC (pH 7.4): 368.44
Polar Surface Area: 60 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 214.8±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 5.54E-007 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):  8.897
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -13.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8270
   Biowin2 (Non-Linear Model)     :   0.7624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1367
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7236
 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):  7.39E-005 Pa (5.54E-007 mm Hg)
  Log Koa (Koawin est  ): 16.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  1.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.595 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7948 E-12 cm3/molecule-sec
      Half-Life =     1.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.064E+006
      Log Koc:  6.315 

 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 = 2.171 (BCF = 148.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.43E+011  hours   (1.846E+010 days)
    Half-Life from Model Lake : 4.832E+012  hours   (2.013E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       5.01e-008       29.2         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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