ChemSpider 2D Image | 4-[(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)methyl]-N-[3-(4-methyl-1-piperazinyl)propyl]benzamide | C26H33N5O5

4-[(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)methyl]-N-[3-(4-methyl-1-piperazinyl)propyl]benzamide

  • Molecular FormulaC26H33N5O5
  • Average mass495.571 Da
  • Monoisotopic mass495.248169 Da
  • ChemSpider ID7830373

More details:

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

4-[(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-chinazolinyl)methyl]-N-[3-(4-methyl-1-piperazinyl)propyl]benzamid [German] [ACD/IUPAC Name]
4-[(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)methyl]-N-[3-(4-methyl-1-piperazinyl)propyl]benzamide [ACD/IUPAC Name]
4-[(6,7-Diméthoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)méthyl]-N-[3-(4-méthyl-1-pipérazinyl)propyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(1,4-dihydro-6,7-dimethoxy-2,4-dioxo-3(2H)-quinazolinyl)methyl]-N-[3-(4-methyl-1-piperazinyl)propyl]- [ACD/Index Name]

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

MLS000519922 [DBID]
SMR000130337 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 134.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 36.96
Polar Surface Area: 103 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 400.6±3.0 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-019  (Modified Grain method)
    Subcooled liquid VP: 1.99E-015 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):  55.57
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.266E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -24.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5751
   Biowin2 (Non-Linear Model)     :   0.2164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4239  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1928
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7462
 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):  2.65E-013 Pa (1.99E-015 mm Hg)
  Log Koa (Koawin est  ): 25.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+007 
       Octanol/air (Koa) model:  1.69E+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 = 404.7968 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.025 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    :  3091
      Log Koc:  3.490 

 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 = 0.326 (BCF = 2.121)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+023  hours   (7.146E+021 days)
    Half-Life from Model Lake : 1.871E+024  hours   (7.795E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.18e-011       0.634        1000       
   Water     41.4            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  0.0994          3.89e+004    0          
     Persistence Time: 1.9e+003 hr

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