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

4,7-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC16H24N4O2
  • Average mass304.387 Da
  • Monoisotopic mass304.189911 Da
  • ChemSpider ID12903476

More details:

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

4,7-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
4,7-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
4,7-Diméthyl-2-{[2-(4-morpholinyl)éthyl]amino}-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 7,8-dihydro-4,7-dimethyl-2-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
4,7-dimethyl-2-(2-morpholin-4-ylethylamino)-7,8-dihydro-6H-quinazolin-5-one
4,7-Dimethyl-2-(2-morpholin-4-yl-ethylamino)-7,8-dihydro-6H-quinazolin-5-one
4,7-dimethyl-2-[(2-morpholin-4-ylethyl)amino]-7,8-dihydroquinazolin-5(6H)-one
4,7-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-7,8-dihydroquinazolin-5(6H)-one
925194-53-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 510.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.4±32.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.85
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.21
    ACD/KOC (pH 7.4): 174.62
    Polar Surface Area: 67 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 256.0±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.89  (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):  8986
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0813e+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 :   6.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -11.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0676
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9559  (months      )
   Biowin4 (Primary Survey Model) :   2.8432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1207
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2475
 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  ): 12.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5625 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  33.52
      Log Koc:  1.525 

 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 = -0.532 (BCF = 0.2937)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.634E+010  hours   (6.81E+008 days)
    Half-Life from Model Lake : 1.783E+011  hours   (7.429E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.07e-006       1.26         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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