ChemSpider 2D Image | N-Isoxazol-3-Yl-4-Methyl-3-[6-(4-Methylpiperazin-1-Yl)-4-Oxo-Quinazolin-3-Yl]benzamide | C24H24N6O3

N-Isoxazol-3-Yl-4-Methyl-3-[6-(4-Methylpiperazin-1-Yl)-4-Oxo-Quinazolin-3-Yl]benzamide

  • Molecular FormulaC24H24N6O3
  • Average mass444.486 Da
  • Monoisotopic mass444.190979 Da
  • ChemSpider ID9728854

More details:






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

4-Methyl-3-[6-(4-methyl-1-piperazinyl)-4-oxo-3(4H)-chinazolinyl]-N-(1,2-oxazol-3-yl)benzamid [German] [ACD/IUPAC Name]
4-Methyl-3-[6-(4-methyl-1-piperazinyl)-4-oxo-3(4H)-quinazolinyl]-N-(1,2-oxazol-3-yl)benzamide [ACD/IUPAC Name]
4-Méthyl-3-[6-(4-méthyl-1-pipérazinyl)-4-oxo-3(4H)-quinazolinyl]-N-(1,2-oxazol-3-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-3-isoxazolyl-4-methyl-3-[6-(4-methyl-1-piperazinyl)-4-oxo-3(4H)-quinazolinyl]- [ACD/Index Name]
N-Isoxazol-3-Yl-4-Methyl-3-[6-(4-Methylpiperazin-1-Yl)-4-Oxo-Quinazolin-3-Yl]benzamide
907574-13-4 [RN]
AAV

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 124.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.75
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 4.84
ACD/KOC (pH 7.4): 96.22
Polar Surface Area: 94 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 321.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-016  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  41.46
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -17.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6004
   Biowin2 (Non-Linear Model)     :   0.1432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5240  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3277
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1048
 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):  1.04E-010 Pa (7.82E-013 mm Hg)
  Log Koa (Koawin est  ): 19.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+004 
       Octanol/air (Koa) model:  1.2E+007 
   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 = 250.2191 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  1.599E+005
      Log Koc:  5.204 

 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 = 0.734 (BCF = 5.419)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+016  hours   (1.421E+015 days)
    Half-Life from Model Lake :  3.72E+017  hours   (1.55E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       4.6e-007        1.03         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr




                    

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