ChemSpider 2D Image | 1-Ethyl-N,N-dimethyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine | C13H15N5

1-Ethyl-N,N-dimethyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

  • Molecular FormulaC13H15N5
  • Average mass241.292 Da
  • Monoisotopic mass241.132751 Da
  • ChemSpider ID786771

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

[1,2,4]Triazolo[4,3-a]quinoxalin-4-amine, 1-ethyl-N,N-dimethyl- [ACD/Index Name]
1-Ethyl-N,N-dimethyl[1,2,4]triazolo[4,3-a]chinoxalin-4-amin [German] [ACD/IUPAC Name]
1-Ethyl-N,N-dimethyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [ACD/IUPAC Name]
1-Éthyl-N,N-diméthyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [French] [ACD/IUPAC Name]
(1-Ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-dimethyl-amine
1-ethyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
91895-51-1 [RN]
AC1LI75D
AGN-PC-0JXSQ1
CHEMBL303425
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12782364 [DBID]
MLS000702719 [DBID]
SMR000226185 [DBID]
ZINC00477387 [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: 1.677
    Molar Refractivity: 71.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.37
    ACD/KOC (pH 5.5): 290.32
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.39
    ACD/KOC (pH 7.4): 290.62
    Polar Surface Area: 46 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 189.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-007  (Modified Grain method)
    Subcooled liquid VP: 1.82E-005 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):  0.5611
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.329E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4821
   Biowin2 (Non-Linear Model)     :   0.1127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1121
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9810
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 13.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6309 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.113E+004
      Log Koc:  4.046 

 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 = 2.512 (BCF = 325.4)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+008  hours   (4.381E+006 days)
    Half-Life from Model Lake : 1.147E+009  hours   (4.779E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       6.5e-005        1.26         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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