ChemSpider 2D Image | 7-Methoxy-2-(1-piperidinyl)-3-quinolinecarbaldehyde | C16H18N2O2

7-Methoxy-2-(1-piperidinyl)-3-quinolinecarbaldehyde

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID749553

More details:

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

3-Quinolinecarboxaldehyde, 7-methoxy-2-(1-piperidinyl)- [ACD/Index Name]
460044-72-8 [RN]
7-Methoxy-2-(1-piperidinyl)-3-chinolincarbaldehyd [German] [ACD/IUPAC Name]
7-Méthoxy-2-(1-pipéridinyl)-3-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
7-Methoxy-2-(1-piperidinyl)-3-quinolinecarbaldehyde [ACD/IUPAC Name]
7-methoxy-2-(piperidin-1-yl)quinoline-3-carbaldehyde
7-methoxy-2-piperidin-1-ylquinoline-3-carbaldehyde
7-Methoxy-2-piperidin-1-yl-quinoline-3-carbaldehyde
MFCD02598568 [MDL number]
VS-09368

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

BAS 03109233 [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: 465.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.3±28.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 84.69
    ACD/KOC (pH 5.5): 716.21
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.85
    ACD/KOC (pH 7.4): 1216.57
    Polar Surface Area: 42 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 224.7±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-007  (Modified Grain method)
    Subcooled liquid VP: 5.43E-006 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):  5.499
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5188.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -10.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8301
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5616
   Biowin6 (MITI Non-Linear Model):   0.4087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9995
 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):  0.000724 Pa (5.43E-006 mm Hg)
  Log Koa (Koawin est  ): 14.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00414 
       Octanol/air (Koa) model:  47.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8053 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5620
      Log Koc:  3.750 

 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 = 2.473 (BCF = 297.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.799E+008  hours   (2.416E+007 days)
    Half-Life from Model Lake : 6.326E+009  hours   (2.636E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.41e-005       1.25         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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