ChemSpider 2D Image | 2-Morpholinoquinoline-3-carbaldehyde | C14H14N2O2

2-Morpholinoquinoline-3-carbaldehyde

  • Molecular FormulaC14H14N2O2
  • Average mass242.273 Da
  • Monoisotopic mass242.105530 Da
  • ChemSpider ID702109

More details:






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

2-(4-Morpholinyl)-3-chinolincarbaldehyd [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-3-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
2-(4-Morpholinyl)-3-quinolinecarbaldehyde [ACD/IUPAC Name]
2-(Morpholin-4-yl)quinoline-3-carbaldehyde
2-Morpholin-4-yl-quinoline-3-carbaldehyde
2-Morpholinoquinoline-3-carbaldehyde
326008-62-2 [RN]
3-Quinolinecarboxaldehyde, 2-(4-morpholinyl)- [ACD/Index Name]
2-morpholin-4-ylquinoline-3-carbaldehyde
2-morpholinoquinoline-3-carboxaldehyde
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 454.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.4±28.7 °C
Index of Refraction: 1.660
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 22.93
ACD/KOC (pH 5.5): 317.36
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.61
ACD/KOC (pH 7.4): 354.51
Polar Surface Area: 42 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 191.8±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.71E-005 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):  287.4
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9839e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3642
   Biowin2 (Non-Linear Model)     :   0.7496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4394
   Biowin6 (MITI Non-Linear Model):   0.2451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3307
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 13.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  6.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.3058 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429.6
      Log Koc:  2.633 

 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 = 1.065 (BCF = 11.62)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.873E+009  hours   (2.031E+008 days)
    Half-Life from Model Lake : 5.316E+010  hours   (2.215E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       1.73e-006       1.78         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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