ChemSpider 2D Image | N-[2-(4-Morpholinyl)ethyl]-2-phenyl-4-quinolinecarboxamide | C22H23N3O2

N-[2-(4-Morpholinyl)ethyl]-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC22H23N3O2
  • Average mass361.437 Da
  • Monoisotopic mass361.179016 Da
  • ChemSpider ID950589

More details:

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

4-Quinolinecarboxamide, N-[2-(4-morpholinyl)ethyl]-2-phenyl- [ACD/Index Name]
N-[2-(4-Morpholinyl)ethyl]-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)éthyl]-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)ethyl]-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
N-[2-(morpholin-4-yl)ethyl]-2-phenylquinoline-4-carboxamide
117874-42-7 [RN]
2-Phenyl-quinoline-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
MFCD01352068
N-(2-morpholin-4-ylethyl)(2-phenyl(4-quinolyl))carboxamide
N-(2-morpholin-4-ylethyl)-2-phenylquinoline-4-carboxamide

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

BIM-0035853.P001 [DBID]
CBMicro_035889 [DBID]
Cerep_003338 [DBID]
ChemDiv1_009028 [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: 593.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.6±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 106.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 5.42
    ACD/KOC (pH 5.5): 61.37
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 46.81
    ACD/KOC (pH 7.4): 530.34
    Polar Surface Area: 54 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 303.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-010 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):  44.59
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7194.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -17.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3611
   Biowin2 (Non-Linear Model)     :   0.0361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1047  (months      )
   Biowin4 (Primary Survey Model) :   3.2388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0600
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2281
 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):  4.31E-008 Pa (3.23E-010 mm Hg)
  Log Koa (Koawin est  ): 19.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.7 
       Octanol/air (Koa) model:  7.52E+006 
   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 = 173.1110 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 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    :  5.486E+004
      Log Koc:  4.739 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.177E+015  hours   (2.157E+014 days)
    Half-Life from Model Lake : 5.648E+016  hours   (2.353E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       5.82e-009       1.48         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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