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Search term: MF = 'C_{18}H_{16}N_{4}O'
ChemSpider 2D Image | 4-(3,4-Dimethylphenoxy)-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline | C18H16N4O

4-(3,4-Dimethylphenoxy)-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline

  • Molecular FormulaC18H16N4O
  • Average mass304.346 Da
  • Monoisotopic mass304.132416 Da
  • ChemSpider ID667072

More details:

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

[1,2,4]Triazolo[4,3-a]quinoxaline, 4-(3,4-dimethylphenoxy)-1-methyl- [ACD/Index Name]
4-(3,4-Dimethylphenoxy)-1-methyl[1,2,4]triazolo[4,3-a]chinoxalin [German] [ACD/IUPAC Name]
4-(3,4-Dimethylphenoxy)-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline [ACD/IUPAC Name]
4-(3,4-Dimethyl-phenoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
4-(3,4-Diméthylphénoxy)-1-méthyl[1,2,4]triazolo[4,3-a]quinoxaline [French] [ACD/IUPAC Name]
4-(3,4-dimethylphenoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
433944-69-5 [RN]
AC1LG03A
AGN-PC-0JW29Q
CCG-21796
More...

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

BAS 05613787 [DBID]
ZINC00236434 [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: 89.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 482.02
    ACD/KOC (pH 5.5): 2898.25
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 482.02
    ACD/KOC (pH 7.4): 2898.31
    Polar Surface Area: 52 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 237.1±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-009  (Modified Grain method)
    Subcooled liquid VP: 2.89E-007 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):  0.07319
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8986
   Biowin2 (Non-Linear Model)     :   0.9350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2439  (months      )
   Biowin4 (Primary Survey Model) :   3.2802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7692
 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):  3.85E-005 Pa (2.89E-007 mm Hg)
  Log Koa (Koawin est  ): 13.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4677 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.588E+004
      Log Koc:  4.934 

 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 = 2.987 (BCF = 970.5)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+007  hours   (4.273E+005 days)
    Half-Life from Model Lake : 1.119E+008  hours   (4.661E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00201         6.85         1000       
   Water     6.95            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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