ChemSpider 2D Image | Decyl 1-ethyl-4-phenyl-1,2,3,6-tetrahydro-3-pyridinecarboxylate | C24H37NO2

Decyl 1-ethyl-4-phenyl-1,2,3,6-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC24H37NO2
  • Average mass371.556 Da
  • Monoisotopic mass371.282440 Da
  • ChemSpider ID8722613

More details:

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

1-Éthyl-4-phényl-1,2,3,6-tétrahydro-3-pyridinecarboxylate de décyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 1-ethyl-1,2,3,6-tetrahydro-4-phenyl-, decyl ester [ACD/Index Name]
Decyl 1-ethyl-4-phenyl-1,2,3,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
decyl 1-ethyl-4-phenyl-1,2,3,6-tetrahydropyridine-3-carboxylate
Decyl-1-ethyl-4-phenyl-1,2,3,6-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CHEMBL333940
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL333940/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 470.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 126.4±19.6 °C
Index of Refraction: 1.510
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 3793.53
ACD/KOC (pH 5.5): 3432.28
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 161076.50
ACD/KOC (pH 7.4): 145737.67
Polar Surface Area: 30 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 376.7±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) =  7.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-008  (Modified Grain method)
    Subcooled liquid VP: 8.31E-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):  0.02583
       log Kow used: 7.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.997E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.33  (KowWin est)
  Log Kaw used:  -5.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7761
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4598
   Biowin6 (MITI Non-Linear Model):   0.2162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8170
 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):  0.000111 Pa (8.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.7421 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.798E+005
      Log Koc:  5.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.652E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.329  years  
  Kb Half-Life at pH 7:      13.292  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.863 (BCF = 728.7)
       log Kow used: 7.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+004  hours   (782.5 days)
    Half-Life from Model Lake :  2.05E+005  hours   (8543 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00387         0.251        1000       
   Water     2.02            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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