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Search term: ZJNUTAGVLKRYRI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-Isopropyl-1-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine | C13H15N5

N-Isopropyl-1-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

  • Molecular FormulaC13H15N5
  • Average mass241.292 Da
  • Monoisotopic mass241.132751 Da
  • ChemSpider ID575381

More details:

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

[1,2,4]Triazolo[4,3-a]quinoxalin-4-amine, 1-methyl-N-(1-methylethyl)- [ACD/Index Name]
1-methyl-N-(propan-2-yl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
N-Isopropyl-1-methyl[1,2,4]triazolo[4,3-a]chinoxalin-4-amin [German] [ACD/IUPAC Name]
N-Isopropyl-1-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [ACD/IUPAC Name]
N-Isopropyl-1-méthyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [French] [ACD/IUPAC Name]
127710-45-6 [RN]
1-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL304621/
Isopropyl-(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-amine

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

MLS000036389 [DBID]
SMR000037639 [DBID]
ZINC00088989 [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: 1.694
    Molar Refractivity: 70.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.32
    ACD/KOC (pH 5.5): 209.96
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.33
    ACD/KOC (pH 7.4): 210.13
    Polar Surface Area: 55 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 183.4±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.7241
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4536
   Biowin2 (Non-Linear Model)     :   0.1483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1389
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5202
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 14.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8376 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.385E+004
      Log Koc:  4.141 

 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 = 2.413 (BCF = 258.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+009  hours   (6.755E+007 days)
    Half-Life from Model Lake : 1.769E+010  hours   (7.369E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       4.31e-006       2.6          1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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