ChemSpider 2D Image | N-Benzyl-1-[3-methoxy-4-([1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)phenyl]methanamine | C24H21N5O2

N-Benzyl-1-[3-methoxy-4-([1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)phenyl]methanamine

  • Molecular FormulaC24H21N5O2
  • Average mass411.456 Da
  • Monoisotopic mass411.169525 Da
  • ChemSpider ID1448988

More details:

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

Benzenemethanamine, 3-methoxy-N-(phenylmethyl)-4-([1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)- [ACD/Index Name]
N-Benzyl-1-[3-methoxy-4-([1,2,4]triazolo[4,3-a]chinoxalin-4-yloxy)phenyl]methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-[3-methoxy-4-([1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)phenyl]methanamine [ACD/IUPAC Name]
N-Benzyl-1-[3-méthoxy-4-([1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)phényl]méthanamine [French] [ACD/IUPAC Name]
775294-91-2 [RN]
N-[[3-methoxy-4-([1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)phenyl]methyl]-1-phenylmethanamine

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

A3855/0163700 [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: 1.673
    Molar Refractivity: 119.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 7.70
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 58.48
    ACD/KOC (pH 7.4): 391.86
    Polar Surface Area: 74 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 317.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 2.9E-010 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):  1.608
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.861 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.636E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -14.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0974
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2201  (months      )
   Biowin4 (Primary Survey Model) :   3.4565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0924
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2528
 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):  3.87E-008 Pa (2.9E-010 mm Hg)
  Log Koa (Koawin est  ): 18.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.6 
       Octanol/air (Koa) model:  2.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.4074 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.847E+006
      Log Koc:  6.266 

 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 = 2.101 (BCF = 126.2)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+013  hours   (5.611E+011 days)
    Half-Life from Model Lake : 1.469E+014  hours   (6.121E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       2.16e-006       1.62         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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