ChemSpider 2D Image | 1-[1-(1,3-dioxo-2-indenylidene)ethyl]-4-piperidinecarboxylic acid ethyl ester | C19H21NO4

1-[1-(1,3-dioxo-2-indenylidene)ethyl]-4-piperidinecarboxylic acid ethyl ester

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID576970

More details:






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

1-[1-(1,3-Dioxo-1,3-dihydro-2H-indén-2-ylidène)éthyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-[1-(1,3-dioxo-2-indenylidene)ethyl]-4-piperidinecarboxylic acid ethyl ester
4-Piperidinecarboxylic acid, 1-[1-(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)ethyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[1-(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)ethyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[1-(1,3-dioxo-1,3-dihydro-2H-inden-2-yliden)ethyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
586995-47-3 [RN]
AC1LD94Q
AGN-PC-0JUL27
C19H21NO4
CHEMBL1487643
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_004951 [DBID]
MLS000037167 [DBID]
SMR000034840 [DBID]
ZINC00193813 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.0±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.27
ACD/KOC (pH 5.5): 1532.18
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.35
ACD/KOC (pH 7.4): 1540.48
Polar Surface Area: 64 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 261.1±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-009  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  357.7
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5743
   Biowin2 (Non-Linear Model)     :   0.3341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4070
   Biowin6 (MITI Non-Linear Model):   0.1316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8062
 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):  6.04E-005 Pa (4.53E-007 mm Hg)
  Log Koa (Koawin est  ): 15.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7359 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.8
      Log Koc:  2.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.608 (BCF = 4.054)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+011  hours   (4.244E+009 days)
    Half-Life from Model Lake : 1.111E+012  hours   (4.63E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       2.84e-007       2.28         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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