ChemSpider 2D Image | 7-(2,4-Dimethoxyphenyl)-2-(4-methyl-1-piperazinyl)-7,8-dihydro-5(6H)-quinazolinone | C21H26N4O3

7-(2,4-Dimethoxyphenyl)-2-(4-methyl-1-piperazinyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID4058208

More details:

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

5(6H)-Quinazolinone, 7-(2,4-dimethoxyphenyl)-7,8-dihydro-2-(4-methyl-1-piperazinyl)- [ACD/Index Name]
7-(2,4-Dimethoxyphenyl)-2-(4-methyl-1-piperazinyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-(2,4-Dimethoxyphenyl)-2-(4-methyl-1-piperazinyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-(2,4-Diméthoxyphényl)-2-(4-méthyl-1-pipérazinyl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
7-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
7-(2,4-Dimethoxy-phenyl)-2-(4-methyl-piperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
7-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
7-(2,4-dimethoxyphenyl)-2-(4-methylpiperazinyl)-6,7,8-trihydroquinazolin-5-one
879063-55-5 [RN]

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

BAS 14593708 [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: 561.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±32.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.68
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 32.25
    ACD/KOC (pH 7.4): 356.08
    Polar Surface Area: 68 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 314.7±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-008 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):  118.2
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  738.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.473E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5349
   Biowin2 (Non-Linear Model)     :   0.1584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5560  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7149  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0199
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7731
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.9767 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.844 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  889.9
      Log Koc:  2.949 

 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 = 0.741 (BCF = 5.504)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.201E+010  hours   (3.001E+009 days)
    Half-Life from Model Lake : 7.856E+011  hours   (3.273E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       2.08e-006       0.795        1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

    Click to predict properties on the Chemicalize site


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