ChemSpider 2D Image | 4-Piperidin-1-ylmethyl-1H-quinolin-2-one | C15H18N2O

4-Piperidin-1-ylmethyl-1H-quinolin-2-one

  • Molecular FormulaC15H18N2O
  • Average mass242.316 Da
  • Monoisotopic mass242.141907 Da
  • ChemSpider ID755201

More details:






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

13629-28-2 [RN]
2(1H)-Quinolinone, 4-(1-piperidinylmethyl)- [ACD/Index Name]
4-(1-Piperidinylmethyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(1-Pipéridinylméthyl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(1-Piperidinylmethyl)-2(1H)-quinolinone [ACD/IUPAC Name]
4-(Piperidin-1-ylmethyl)quinolin-2(1H)-one
4-Piperidin-1-ylmethyl-1H-quinolin-2-one
4-(piperidin-1-ylmethyl)-1H-quinolin-2-one
ethyl 2-oxo-3-phenylpiperidine-3-carboxylate
http:////www.amadischem.com/proen/477901/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 428.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.0±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.78
Polar Surface Area: 32 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 211.2±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  217.6
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1933.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.235E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.5090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2201
   Biowin6 (MITI Non-Linear Model):   0.0909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8360
 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):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.8135 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2269
      Log Koc:  3.356 

 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 = 1.174 (BCF = 14.93)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.72E+009  hours   (7.165E+007 days)
    Half-Life from Model Lake : 1.876E+010  hours   (7.816E+008 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       6.69e-006       0.861        1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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