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

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

  • Molecular FormulaC13H15N5
  • Average mass241.292 Da
  • Monoisotopic mass241.132751 Da
  • ChemSpider ID568995

More details:

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

[1,2,4]Triazolo[4,3-a]quinoxalin-4-amine, N,N-diethyl- [ACD/Index Name]
N,N-Diethyl[1,2,4]triazolo[4,3-a]chinoxalin-4-amin [German] [ACD/IUPAC Name]
N,N-Diethyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [ACD/IUPAC Name]
N,N-Diéthyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine [French] [ACD/IUPAC Name]
CHEMBL7033
CP-41475
Diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl-amine
N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

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

BAS 01839604 [DBID]
ChemDiv3_010679 [DBID]
MLS000072511 [DBID]
SMR000010768 [DBID]
ZINC00012507 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.84
ACD/KOC (pH 5.5): 239.93
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.85
ACD/KOC (pH 7.4): 240.10
Polar Surface Area: 46 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 190.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-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):  0.6266
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.871E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4274
   Biowin2 (Non-Linear Model)     :   0.0666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0502
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8231
 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  ): 13.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  7.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7070 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  1.3E+004
      Log Koc:  4.114 

 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 = 2.469 (BCF = 294.6)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.745E+007  hours   (3.644E+006 days)
    Half-Life from Model Lake :  9.54E+008  hours   (3.975E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       7.84e-005       1.18         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.37            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement