ChemSpider 2D Image | 2-Morpholino-5,6,7,8-tetrahydroquinazolin-4(3H)-one | C12H17N3O2

2-Morpholino-5,6,7,8-tetrahydroquinazolin-4(3H)-one

  • Molecular FormulaC12H17N3O2
  • Average mass235.282 Da
  • Monoisotopic mass235.132080 Da
  • ChemSpider ID183889

More details:

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

2-(4-Morpholinyl)-5,6,7,8-tetrahydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-5,6,7,8-tetrahydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(4-Morpholinyl)-5,6,7,8-tétrahydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
23902-05-8 [RN]
2-Morpholino-5,6,7,8-tetrahydroquinazolin-4(3H)-one
4(1H)-Quinazolinone, 5,6,7,8-tetrahydro-2-(4-morpholinyl)- [ACD/Index Name]
4(3H)-quinazolinone, 5,6,7,8-tetrahydro-2-(4-morpholinyl)-
2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-4(1H)-one
2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06107431 [DBID]
BRN 1218328 [DBID]
MLS000084544 [DBID]
SMR000047557 [DBID]
ZINC02206520 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 397.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.1±30.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 62.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 44.10
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.39
    ACD/KOC (pH 7.4): 44.10
    Polar Surface Area: 54 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 164.3±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  3.466e+005
       log Kow used: -1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.233E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -12.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2882
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1714
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3813
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 11.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.0839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.9427 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.010 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  993.6
      Log Koc:  2.997 

 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.339E+011  hours   (9.745E+009 days)
    Half-Life from Model Lake : 2.551E+012  hours   (1.063E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.29e-007       0.233        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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