ChemSpider 2D Image | [4-(4-Methoxyphenyl)-1-piperazinyl][3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone | C26H24N8O2

[4-(4-Methoxyphenyl)-1-piperazinyl][3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

  • Molecular FormulaC26H24N8O2
  • Average mass480.521 Da
  • Monoisotopic mass480.202209 Da
  • ChemSpider ID20246875

More details:

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

[4-(4-Methoxyphenyl)-1-piperazinyl][3-(tetrazolo[1,5-a]chinoxalin-4-ylamino)phenyl]methanon [German] [ACD/IUPAC Name]
[4-(4-Methoxyphenyl)-1-piperazinyl][3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone [ACD/IUPAC Name]
[4-(4-Méthoxyphényl)-1-pipérazinyl][3-(tétrazolo[1,5-a]quinoxalin-4-ylamino)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-methoxyphenyl)-1-piperazinyl][3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.739
Molar Refractivity: 136.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.42
ACD/KOC (pH 5.5): 390.57
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.69
ACD/KOC (pH 7.4): 394.20
Polar Surface Area: 101 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 338.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-016  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  0.0303
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  606.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.557E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -22.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4218
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6352  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4602
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6112
 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):  6.69E-011 Pa (5.02E-013 mm Hg)
  Log Koa (Koawin est  ): 25.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E+004 
       Octanol/air (Koa) model:  2.43E+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 = 435.1622 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.697 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    :  8.872E+005
      Log Koc:  5.948 

 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 = 2.355 (BCF = 226.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.556E+020  hours   (2.315E+019 days)
    Half-Life from Model Lake : 6.061E+021  hours   (2.525E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.54e-011       0.59         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

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