ChemSpider 2D Image | 3(4H)-quinazolinebutanamide, 2-hydroxy-N-[2-(4-morpholinyl)ethyl]-4-oxo- | C18H24N4O4

3(4H)-quinazolinebutanamide, 2-hydroxy-N-[2-(4-morpholinyl)ethyl]-4-oxo-

  • Molecular FormulaC18H24N4O4
  • Average mass360.408 Da
  • Monoisotopic mass360.179749 Da
  • ChemSpider ID17484695

More details:

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

3(2H)-Quinazolinebutanamide, 1,4-dihydro-N-[2-(4-morpholinyl)ethyl]-2,4-dioxo- [ACD/Index Name]
3(4H)-quinazolinebutanamide, 2-hydroxy-N-[2-(4-morpholinyl)ethyl]-4-oxo-
4-(2,4-Dioxo-1,4-dihydro-3(2H)-chinazolinyl)-N-[2-(4-morpholinyl)ethyl]butanamid [German] [ACD/IUPAC Name]
4-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)-N-[2-(4-morpholinyl)ethyl]butanamide [ACD/IUPAC Name]
4-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)-N-[2-(4-morpholinyl)éthyl]butanamide [French] [ACD/IUPAC Name]
4-(2,4-Dioxo-1,4-dihydro-2H-quinazolin-3-yl)-N-(2-morpholin-4-yl-ethyl)-butyramide
4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-[2-(morpholin-4-yl)ethyl]butanamide
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-morpholin-4-ylethyl)butanamide
4-(2-hydroxy-4-oxoquinazolin-3(4H)-yl)-N-[2-(morpholin-4-yl)ethyl]butanamide
919738-41-3 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.561
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.36
    ACD/LogD (pH 5.5): -0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.25
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.40
    ACD/KOC (pH 7.4): 42.76
    Polar Surface Area: 91 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 290.5±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-015  (Modified Grain method)
    Subcooled liquid VP: 6.21E-012 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):  420.6
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -19.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2335
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0850  (months      )
   Biowin4 (Primary Survey Model) :   3.2354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0420
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7957
 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):  8.28E-010 Pa (6.21E-012 mm Hg)
  Log Koa (Koawin est  ): 19.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+003 
       Octanol/air (Koa) model:  1.11E+007 
   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 = 211.6520 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   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    :  56.59
      Log Koc:  1.753 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.574E+018  hours   (1.489E+017 days)
    Half-Life from Model Lake : 3.899E+019  hours   (1.625E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.02e-009       1.21         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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