ChemSpider 2D Image | 4-(2,6-Dimethyl-4-morpholinyl)-2-phenylquinazoline | C20H21N3O

4-(2,6-Dimethyl-4-morpholinyl)-2-phenylquinazoline

  • Molecular FormulaC20H21N3O
  • Average mass319.400 Da
  • Monoisotopic mass319.168457 Da
  • ChemSpider ID3087103

More details:

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

4-(2,6-Dimethyl-4-morpholinyl)-2-phenylchinazolin [German] [ACD/IUPAC Name]
4-(2,6-Dimethyl-4-morpholinyl)-2-phenylquinazoline [ACD/IUPAC Name]
4-(2,6-Diméthyl-4-morpholinyl)-2-phénylquinazoline [French] [ACD/IUPAC Name]
4-(2,6-dimethylmorpholin-4-yl)-2-phenylquinazoline
Quinazoline, 4-(2,6-dimethyl-4-morpholinyl)-2-phenyl- [ACD/Index Name]
(2S,6R)-2,6-dimethyl-4-(2-phenylquinazolin-4-yl)morpholine
2,6-dimethyl-4-(2-phenylquinazolin-4-yl)morpholine
385420-63-3 [RN]
AC1MYTTF
AGN-PC-0JVL6R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_002846 [DBID]
MLS000112498 [DBID]
SMR000108412 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 421.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.7±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 2.27
    ACD/KOC (pH 5.5): 14.66
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 71.29
    ACD/KOC (pH 7.4): 460.04
    Polar Surface Area: 38 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 278.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  1.315
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.620E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -9.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1710
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1823
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4570
 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):  2.59E-005 Pa (1.94E-007 mm Hg)
  Log Koa (Koawin est  ): 14.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  47.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.807 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9262 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.337E+004
      Log Koc:  4.369 

 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 = 2.777 (BCF = 598.3)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+008  hours   (1.038E+007 days)
    Half-Life from Model Lake : 2.718E+009  hours   (1.132E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0002          3.25         1000       
   Water     9.96            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.82            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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