ChemSpider 2D Image | 2-(4-Benzyl-1-piperazinyl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-5(6H)-quinazolinone | C28H32N4O3

2-(4-Benzyl-1-piperazinyl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC28H32N4O3
  • Average mass472.579 Da
  • Monoisotopic mass472.247437 Da
  • ChemSpider ID579712

More details:

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

2-(4-Benzyl-1-piperazinyl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-7-(3,4-diméthoxyphényl)-4-méthyl-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 7-(3,4-dimethoxyphenyl)-7,8-dihydro-4-methyl-2-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
7-(3,4-dimethoxyphenyl)-4-methyl-2-[4-(phenylmethyl)-1-piperazinyl]-7,8-dihydro-6H-quinazolin-5-one
2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
2-(4-Benzyl-piperazin-1-yl)-7-(3,4-dimethoxy-phenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
2-(4-benzylpiperazin-1-yl)-7-(3,4-dimethoxyphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one
7-(3,4-dimethoxyphenyl)-4-methyl-2-[4-benzylpiperazinyl]-6,7,8-trihydroquinazolin-5-one
777866-73-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000039685 [DBID]
SMR000035856 [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: 641.9±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: 342.0±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 134.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 432.54
    ACD/KOC (pH 5.5): 1895.65
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1423.74
    ACD/KOC (pH 7.4): 6239.60
    Polar Surface Area: 68 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 389.3±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-013  (Modified Grain method)
    Subcooled liquid VP: 7.19E-011 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):  1.057
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -13.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6748
   Biowin2 (Non-Linear Model)     :   0.3603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3039  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5212  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2698
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2362
 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):  9.59E-009 Pa (7.19E-011 mm Hg)
  Log Koa (Koawin est  ): 17.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  313 
       Octanol/air (Koa) model:  2.13E+005 
   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 = 281.7374 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.334 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    :  6.2E+004
      Log Koc:  4.792 

 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 = 2.079 (BCF = 120)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.027E+011  hours   (3.761E+010 days)
    Half-Life from Model Lake : 9.847E+012  hours   (4.103E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       4.75e-005       0.911        1000       
   Water     3.36            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  8.22            3.89e+004    0          
     Persistence Time: 8.82e+003 hr

    Click to predict properties on the Chemicalize site


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