ChemSpider 2D Image | 1-Methyl-4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)[1,2,4]triazolo[4,3-a]quinoxaline | C21H19N5

1-Methyl-4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)[1,2,4]triazolo[4,3-a]quinoxaline

  • Molecular FormulaC21H19N5
  • Average mass341.409 Da
  • Monoisotopic mass341.164032 Da
  • ChemSpider ID2415015

More details:

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

[1,2,4]Triazolo[4,3-a]quinoxaline, 4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)-1-methyl- [ACD/Index Name]
1-Methyl-4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)[1,2,4]triazolo[4,3-a]chinoxalin [German] [ACD/IUPAC Name]
1-Methyl-4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)[1,2,4]triazolo[4,3-a]quinoxaline [ACD/IUPAC Name]
1-Méthyl-4-(4-phényl-3,6-dihydro-1(2H)-pyridinyl)[1,2,4]triazolo[4,3-a]quinoxaline [French] [ACD/IUPAC Name]
1-methyl-4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)[1,2,4]triazolo[4,3-a]quinoxaline

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

BAS 12777777 [DBID]
ZINC04414172 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.717
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.82
ACD/KOC (pH 5.5): 1332.34
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.98
ACD/KOC (pH 7.4): 1333.68
Polar Surface Area: 46 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 262.8±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-008 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):  0.001274
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.052E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5625
   Biowin2 (Non-Linear Model)     :   0.1563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1370  (months      )
   Biowin4 (Primary Survey Model) :   3.0035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2076
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6848
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 17.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  8.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.2732 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.664E+006
      Log Koc:  6.221 

 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 = 4.375 (BCF = 2.371e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.082E+009  hours   (1.701E+008 days)
    Half-Life from Model Lake : 4.453E+010  hours   (1.856E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       3.66e-005       0.236        1000       
   Water     1.52            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 5.88e+003 hr

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