ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine | C17H15N5O2

N-(2,5-Dimethoxyphenyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID4456461

More details:






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

[1,2,4]Triazolo[4,3-a]quinoxalin-4-amine, N-(2,5-dimethoxyphenyl)- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)[1,2,4]triazolo[4,3-a]chinoxalin-4-amin [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [French] [ACD/IUPAC Name]
(2,5-Dimethoxy-phenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl-amine
(2,5-dimethoxyphenyl)-10-hydro-1,2,4-triazolo[4,3-a]quinoxalin-4-ylamine

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

A3758/0159353 [DBID]
ChemDiv2_006063 [DBID]
ZINC04622488 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 89.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.27
ACD/KOC (pH 5.5): 418.40
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.27
ACD/KOC (pH 7.4): 418.44
Polar Surface Area: 74 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 233.1±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):  481.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  0.1976
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  525.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.204E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -13.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.7379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2379  (months      )
   Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0555
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0083
 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):  1.08E-005 Pa (8.07E-008 mm Hg)
  Log Koa (Koawin est  ): 18.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  3.5E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.6592 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.173 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7371
      Log Koc:  3.868 

 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 = 2.508 (BCF = 322)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.132E+012  hours   (1.722E+011 days)
    Half-Life from Model Lake : 4.508E+013  hours   (1.878E+012 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       1.85e-008       0.639        1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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