ChemSpider 2D Image | 1-(3,4,5-Triethoxybenzoyl)-3-piperidinecarboxylic acid | C19H27NO6

1-(3,4,5-Triethoxybenzoyl)-3-piperidinecarboxylic acid

  • Molecular FormulaC19H27NO6
  • Average mass365.421 Da
  • Monoisotopic mass365.183838 Da
  • ChemSpider ID11856575

More details:

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

1-(3,4,5-Triethoxybenzoyl)-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(3,4,5-Triethoxybenzoyl)-3-piperidinecarboxylic acid [ACD/IUPAC Name]
1-(3,4,5-triethoxybenzoyl)piperidine-3-carboxylic acid
1-(3,4,5-Triethoxy-benzoyl)-piperidine-3-carboxylic acid
3-Piperidinecarboxylic acid, 1-(3,4,5-triethoxybenzoyl)- [ACD/Index Name]
926262-25-1 [RN]
Acide 1-(3,4,5-triéthoxybenzoyl)-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-[(3,4,5-triethoxyphenyl)carbonyl]piperidine-3-carboxylic acid
MFCD09043919

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.7±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 33.66
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 308.3±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-008 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):  59.32
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -14.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2521
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5277  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1429  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7757
   Biowin6 (MITI Non-Linear Model):   0.5911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1968
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 17.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  2.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9568 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  616.3
      Log Koc:  2.790 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.819E+013  hours   (1.175E+012 days)
    Half-Life from Model Lake : 3.075E+014  hours   (1.281E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       2.07e-008       1.9          1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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