ChemSpider 2D Image | 7-(3,4-Dimethoxyphenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-5(6H)-quinazolinone | C26H28N4O3

7-(3,4-Dimethoxyphenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC26H28N4O3
  • Average mass444.526 Da
  • Monoisotopic mass444.216156 Da
  • ChemSpider ID2413338

More details:

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

5(6H)-Quinazolinone, 7-(3,4-dimethoxyphenyl)-7,8-dihydro-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
7-(3,4-Dimethoxyphenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-(3,4-Dimethoxyphenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-(3,4-Diméthoxyphényl)-2-(4-phényl-1-pipérazinyl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
7-(3,4-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
7-(3,4-Dimethoxy-phenyl)-2-(4-phenyl-piperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
7-(3,4-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
7-(3,4-dimethoxyphenyl)-2-(4-phenylpiperazinyl)-6,7,8-trihydroquinazolin-5-one
777866-66-7 [RN]

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

BAS 12290515 [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: 641.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.7±34.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 125.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 502.99
    ACD/KOC (pH 5.5): 2684.14
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 729.33
    ACD/KOC (pH 7.4): 3892.00
    Polar Surface Area: 68 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 358.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.89E-010 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):  0.199
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -11.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6335
   Biowin2 (Non-Linear Model)     :   0.3202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4408  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6302  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1639
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9525
 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):  3.85E-008 Pa (2.89E-010 mm Hg)
  Log Koa (Koawin est  ): 16.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.9 
       Octanol/air (Koa) model:  6.14E+003 
   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 = 246.5908 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 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    :  2.763E+004
      Log Koc:  4.441 

 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 = 1.984 (BCF = 96.46)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.318E+010  hours   (1.383E+009 days)
    Half-Life from Model Lake :  3.62E+011  hours   (1.508E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.000292        1.04         1000       
   Water     3.55            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.55            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

    Click to predict properties on the Chemicalize site


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