ChemSpider 2D Image | 4(1H)-quinazolinone, 2-[[4-(3-methoxyphenyl)-1-piperazinyl]methyl]- | C20H22N4O2

4(1H)-quinazolinone, 2-[[4-(3-methoxyphenyl)-1-piperazinyl]methyl]-

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID1547939

More details:

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

2-{[4-(3-Methoxyphenyl)-1-piperazinyl]methyl}-4-chinazolinol [German] [ACD/IUPAC Name]
2-{[4-(3-Méthoxyphényl)-1-pipérazinyl]méthyl}-4-quinazolinol [French] [ACD/IUPAC Name]
4(1H)-quinazolinone, 2-[[4-(3-methoxyphenyl)-1-piperazinyl]methyl]-
4-quinazolinol, 2-[[4-(3-methoxyphenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one
2-[4-(3-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-quinazolin-4-one
2-[4-(3-Methoxy-phenyl)-piperazin-1-ylmethyl]-quinazolin-4-ol
2-{[4-(3-methoxyphenyl)-1-piperazinyl]methyl}-4-quinazolinol [ACD/IUPAC Name]
2-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}quinazolin-4(1H)-one
2-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}quinazolin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42151439 [DBID]
MLS000099654 [DBID]
SMR000074487 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 464.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 234.6±28.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.41
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.59
    Polar Surface Area: 62 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 274.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  28.62
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  426.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.685E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -15.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0684
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7221  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7349  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2680
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7105
 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):  1.99E-008 Pa (1.49E-010 mm Hg)
  Log Koa (Koawin est  ): 18.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  151 
       Octanol/air (Koa) model:  3.33E+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 = 320.2498 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.047 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    :  1.675E+005
      Log Koc:  5.224 

 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 = 1.403 (BCF = 25.32)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+014  hours   (4.713E+012 days)
    Half-Life from Model Lake : 1.234E+015  hours   (5.141E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       2.44e-007       0.802        1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

    Click to predict properties on the Chemicalize site


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