ChemSpider 2D Image | 2-(4-Methoxyphenyl)-3-[2-(4-morpholinyl)ethyl]-4(3H)-quinazolinone | C21H23N3O3

2-(4-Methoxyphenyl)-3-[2-(4-morpholinyl)ethyl]-4(3H)-quinazolinone

  • Molecular FormulaC21H23N3O3
  • Average mass365.426 Da
  • Monoisotopic mass365.173950 Da
  • ChemSpider ID1049407

More details:

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

2-(4-Methoxyphenyl)-3-[2-(4-morpholinyl)ethyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-3-[2-(4-morpholinyl)ethyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-3-[2-(4-morpholinyl)éthyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-(4-methoxyphenyl)-3-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
2-(4-Methoxy-phenyl)-3-(2-morpholin-4-yl-ethyl)-3H-quinazolin-4-one
2-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-3-hydroquinazolin-4-one
2-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)quinazolin-4-one
2-(4-methoxyphenyl)-3-[2-(morpholin-4-yl)ethyl]quinazolin-4(3H)-one
2-(4-METHOXYPHENYL)-3-[2-(MORPHOLIN-4-YL)ETHYL]QUINAZOLIN-4-ONE
831189-06-1 [RN]

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

MLS000099947 [DBID]
SMR000081126 [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: 546.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.0±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 103.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.52
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 17.00
    ACD/KOC (pH 7.4): 237.53
    Polar Surface Area: 54 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 292.2±7.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-011  (Modified Grain method)
    Subcooled liquid VP: 7.83E-009 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):  30.56
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1192.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.456E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3630
   Biowin2 (Non-Linear Model)     :   0.0525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0158  (months      )
   Biowin4 (Primary Survey Model) :   3.3053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1074
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1570
 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):  1.04E-006 Pa (7.83E-009 mm Hg)
  Log Koa (Koawin est  ): 17.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  1.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9594 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8804
      Log Koc:  3.945 

 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 = 1.296 (BCF = 19.75)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.47E+013  hours   (2.696E+012 days)
    Half-Life from Model Lake : 7.058E+014  hours   (2.941E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.62e-008       1.29         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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