ChemSpider 2D Image | 4-Morpholinyl(2-phenyl-4-quinolinyl)methanone | C20H18N2O2

4-Morpholinyl(2-phenyl-4-quinolinyl)methanone

  • Molecular FormulaC20H18N2O2
  • Average mass318.369 Da
  • Monoisotopic mass318.136841 Da
  • ChemSpider ID626661

More details:

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

4-Morpholinyl(2-phenyl-4-chinolinyl)methanon [German] [ACD/IUPAC Name]
4-Morpholinyl(2-phényl-4-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
4-Morpholinyl(2-phenyl-4-quinolinyl)methanone [ACD/IUPAC Name]
Methanone, 4-morpholinyl(2-phenyl-4-quinolinyl)- [ACD/Index Name]
morpholin-4-yl(2-phenylquinolin-4-yl)methanone
Morpholin-4-yl-(2-phenyl-quinolin-4-yl)-methanone
4-(4-morpholinylcarbonyl)-2-phenylquinoline
4-(morpholin-4-ylcarbonyl)-2-phenylquinoline
88067-73-6 [RN]
AC1LEU59
More...

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

AG-690/36171012 [DBID]
BAS 01129735 [DBID]
BIM-0023826.P001 [DBID]
CBMicro_023934 [DBID]
CDS1_004350 [DBID]
DivK1c_005390 [DBID]
MixCom6_000958 [DBID]
MLS000107259 [DBID]
SMR000111631 [DBID]
ZINC00117149 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 290.0±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.65
    ACD/KOC (pH 5.5): 483.18
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.13
    ACD/KOC (pH 7.4): 489.04
    Polar Surface Area: 42 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 258.2±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-010  (Modified Grain method)
    Subcooled liquid VP: 3.27E-008 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):  113.6
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  549.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -13.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5869
   Biowin2 (Non-Linear Model)     :   0.3891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0542
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2052
 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):  4.36E-006 Pa (3.27E-008 mm Hg)
  Log Koa (Koawin est  ): 15.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  1.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2192 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.581E+004
      Log Koc:  4.199 

 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 = 1.037 (BCF = 10.88)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+012  hours   (6.062E+010 days)
    Half-Life from Model Lake : 1.587E+013  hours   (6.614E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.45e-007       3.82         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement