ChemSpider 2D Image | 7-Methyl-2-{[3-(4-morpholinyl)propyl]amino}-7,8-dihydro-5(6H)-quinazolinone | C16H24N4O2

7-Methyl-2-{[3-(4-morpholinyl)propyl]amino}-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC16H24N4O2
  • Average mass304.387 Da
  • Monoisotopic mass304.189911 Da
  • ChemSpider ID12903481

More details:

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

5(6H)-Quinazolinone, 7,8-dihydro-7-methyl-2-[[3-(4-morpholinyl)propyl]amino]- [ACD/Index Name]
7-Methyl-2-{[3-(4-morpholinyl)propyl]amino}-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-Methyl-2-{[3-(4-morpholinyl)propyl]amino}-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-Méthyl-2-{[3-(4-morpholinyl)propyl]amino}-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
7-methyl-2-(3-morpholin-4-ylpropylamino)-7,8-dihydro-6H-quinazolin-5-one
7-Methyl-2-(3-morpholin-4-yl-propylamino)-7,8-dihydro-6H-quinazolin-5-one
7-methyl-2-[(3-morpholin-4-ylpropyl)amino]-6,7,8-trihydroquinazolin-5-one
7-methyl-2-{[3-(morpholin-4-yl)propyl]amino}-7,8-dihydroquinazolin-5(6H)-one
925600-64-2 [RN]
AGN-PC-01CTLX
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 504.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.1±32.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.97
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 5.28
    ACD/KOC (pH 7.4): 97.82
    Polar Surface Area: 67 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 256.3±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  1.004e+004
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0261e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1222
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   2.9117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1045
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9452
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.2775 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.39
      Log Koc:  1.573 

 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 = -0.575 (BCF = 0.2659)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+010  hours   (5.667E+008 days)
    Half-Life from Model Lake : 1.484E+011  hours   (6.183E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.3e-006        1.46         1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement