ChemSpider 2D Image | 3-(1-Benzyl-4-piperidinyl)-3,4-dihydro-2(1H)-quinazolinone | C20H23N3O

3-(1-Benzyl-4-piperidinyl)-3,4-dihydro-2(1H)-quinazolinone

  • Molecular FormulaC20H23N3O
  • Average mass321.416 Da
  • Monoisotopic mass321.184113 Da
  • ChemSpider ID10264186

More details:

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

2(1H)-Quinazolinone, 3,4-dihydro-3-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
3-(1-Benzyl-4-piperidinyl)-3,4-dihydro-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(1-Benzyl-4-piperidinyl)-3,4-dihydro-2(1H)-quinazolinone [ACD/IUPAC Name]
3-(1-Benzyl-4-pipéridinyl)-3,4-dihydro-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
[79098-88-7] [RN]
1-benzyl-4-(1,2,3,4-tetrahydro-2-oxo-3-quinazolinyl)piperidine
3-(1-Benzylpiperidin-4-yl)-1,2,3,4-tetrahydroquinazolin-2-one
3-(1-benzylpiperidin-4-yl)-1,4-dihydroquinazolin-2-one
3-(1-Benzylpiperidin-4-yl)-3,4-dihydroquinazolin-2(1H)-one
79098-88-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 522.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.8±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.05
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 23.27
    ACD/KOC (pH 7.4): 206.50
    Polar Surface Area: 36 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 269.3±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-010  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  8.904
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5174
   Biowin2 (Non-Linear Model)     :   0.1214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2750
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3347
 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):  6.31E-006 Pa (4.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  1.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.5593 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.747E+004
      Log Koc:  4.574 

 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 = 2.017 (BCF = 104)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.141E+010  hours   (2.975E+009 days)
    Half-Life from Model Lake :  7.79E+011  hours   (3.246E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.91e-006       1.49         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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