ChemSpider 2D Image | 1-Methyl-4-(4-morpholinyl)[1,2,4]triazolo[4,3-a]quinoxaline | C14H15N5O

1-Methyl-4-(4-morpholinyl)[1,2,4]triazolo[4,3-a]quinoxaline

  • Molecular FormulaC14H15N5O
  • Average mass269.302 Da
  • Monoisotopic mass269.127655 Da
  • ChemSpider ID667094

More details:

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

[1,2,4]Triazolo[4,3-a]quinoxaline, 1-methyl-4-(4-morpholinyl)- [ACD/Index Name]
1-Methyl-4-(4-morpholinyl)[1,2,4]triazolo[4,3-a]chinoxalin [German] [ACD/IUPAC Name]
1-Methyl-4-(4-morpholinyl)[1,2,4]triazolo[4,3-a]quinoxaline [ACD/IUPAC Name]
1-Méthyl-4-(4-morpholinyl)[1,2,4]triazolo[4,3-a]quinoxaline [French] [ACD/IUPAC Name]
1-methyl-4-(morpholin-4-yl)[1,2,4]triazolo[4,3-a]quinoxaline
1-Methyl-4-morpholin-4-yl-[1,2,4]triazolo[4,3-a]quinoxaline
383896-49-9 [RN]
4-(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)morpholine

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

AJ-292/41723234 [DBID]
BAS 05615372 [DBID]
ChemDiv2_006115 [DBID]
EU-0013595 [DBID]
ZINC00236472 [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: 1.745
    Molar Refractivity: 75.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.86
    ACD/KOC (pH 5.5): 107.76
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.88
    ACD/KOC (pH 7.4): 108.21
    Polar Surface Area: 56 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 185.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-006 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):  2.201
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3086e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.724E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1214
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0192
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7296
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 15.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8400 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2397
      Log Koc:  3.380 

 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 = 1.836 (BCF = 68.62)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+010  hours   (8.956E+008 days)
    Half-Life from Model Lake : 2.345E+011  hours   (9.77E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       4.93e-007       1.15         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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