ChemSpider 2D Image | [4-(2,4-Dimethylphenyl)-1-piperazinyl][3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)phenyl]methanone | C28H27N7O

[4-(2,4-Dimethylphenyl)-1-piperazinyl][3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)phenyl]methanone

  • Molecular FormulaC28H27N7O
  • Average mass477.560 Da
  • Monoisotopic mass477.227722 Da
  • ChemSpider ID20246955

More details:

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

[4-(2,4-Dimethylphenyl)-1-piperazinyl][3-([1,2,4]triazolo[4,3-a]chinoxalin-4-ylamino)phenyl]methanon [German] [ACD/IUPAC Name]
[4-(2,4-Dimethylphenyl)-1-piperazinyl][3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)phenyl]methanone [ACD/IUPAC Name]
[4-(2,4-Diméthylphényl)-1-pipérazinyl][3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(2,4-dimethylphenyl)-1-piperazinyl][3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)phenyl]- [ACD/Index Name]

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: 1.715
Molar Refractivity: 140.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.21
ACD/KOC (pH 5.5): 1324.64
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.13
ACD/KOC (pH 7.4): 1340.38
Polar Surface Area: 79 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 358.4±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-016  (Modified Grain method)
    Subcooled liquid VP: 7.2E-013 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):  0.0008593
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.207E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -20.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4007
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5501  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5641
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4532
 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):  9.6E-011 Pa (7.2E-013 mm Hg)
  Log Koa (Koawin est  ): 26.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+004 
       Octanol/air (Koa) model:  3.18E+013 
   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 = 446.0604 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.265 Min
   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    :  3.337E+006
      Log Koc:  6.523 

 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 = 3.767 (BCF = 5846)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+019  hours   (4.48E+017 days)
    Half-Life from Model Lake : 1.173E+020  hours   (4.887E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       3.58e-010       0.576        1000       
   Water     1.46            4.32e+003    1000       
   Soil      64.2            8.64e+003    1000       
   Sediment  34.4            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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