ChemSpider 2D Image | Ethyl 1-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]-4-piperidinecarboxylate | C19H23NO4

Ethyl 1-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]-4-piperidinecarboxylate

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID820121

More details:

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

1-[(7-Méthyl-2-oxo-2H-chromén-4-yl)méthyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-piperidinecarboxylic acid, 1-[(7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate
Ethyl-1-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(7-Methyl-2-oxo-2H-chromen-4-ylmethyl)-piperidine-4-carboxylic acid ethyl ester
846063-59-0 [RN]
AC1LJ231
AGN-PC-0JYCU9
CHEMBL1886241
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 469.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.5±28.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.37
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 18.95
    ACD/KOC (pH 7.4): 169.76
    Polar Surface Area: 56 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 276.6±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-007 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):  177.2
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7885
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5977
   Biowin6 (MITI Non-Linear Model):   0.3682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0948
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  0.418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9385 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 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): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6042
      Log Koc:  3.781 

 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 = 1.712 (BCF = 51.53)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.477E+007  hours   (2.282E+006 days)
    Half-Life from Model Lake : 5.975E+008  hours   (2.49E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000651        0.971        1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.382           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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