ChemSpider 2D Image | N-[2-(4-Chlorophenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine | C18H16ClN5

N-[2-(4-Chlorophenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

  • Molecular FormulaC18H16ClN5
  • Average mass337.806 Da
  • Monoisotopic mass337.109436 Da
  • ChemSpider ID13120969

More details:

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

[1,2,4]Triazolo[4,3-a]quinoxalin-4-amine, N-[2-(4-chlorophenyl)ethyl]-8-methyl- [ACD/Index Name]
N-[2-(4-Chlorophenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [ACD/IUPAC Name]
N-[2-(4-Chlorophényl)éthyl]-8-méthyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [French] [ACD/IUPAC Name]
N-[2-(4-Chlorphenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]chinoxalin-4-amin [German] [ACD/IUPAC Name]
2-(4-chlorophenyl)ethyl-(8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amine

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 95.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.48
ACD/KOC (pH 5.5): 1612.47
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.49
ACD/KOC (pH 7.4): 1612.55
Polar Surface Area: 55 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 246.4±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-010  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  0.004477
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.632E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -11.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2799
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9614  (months      )
   Biowin4 (Primary Survey Model) :   2.9496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3435
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0750
 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):  7.52E-006 Pa (5.64E-008 mm Hg)
  Log Koa (Koawin est  ): 17.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.399 
       Octanol/air (Koa) model:  2.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9650 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.717E+005
      Log Koc:  5.757 

 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 = 3.902 (BCF = 7985)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.253E+010  hours   (1.772E+009 days)
    Half-Life from Model Lake :  4.64E+011  hours   (1.933E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       1.49e-006       2.73         1000       
   Water     2.44            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 5.19e+003 hr

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