ChemSpider 2D Image | Decyl 1-ethyl-4-phenyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate | C24H37NO2

Decyl 1-ethyl-4-phenyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC24H37NO2
  • Average mass371.556 Da
  • Monoisotopic mass371.282440 Da
  • ChemSpider ID8960784

More details:

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

1-Éthyl-4-phényl-1,2,5,6-tétrahydro-3-pyridinecarboxylate de décyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 1-ethyl-1,2,5,6-tetrahydro-4-phenyl-, decyl ester [ACD/Index Name]
Decyl 1-ethyl-4-phenyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
decyl 1-ethyl-4-phenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
Decyl-1-ethyl-4-phenyl-1,2,5,6-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CHEMBL332320
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL332320/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 129.7±19.6 °C
Index of Refraction: 1.513
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: 7.78
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 6663.93
ACD/KOC (pH 5.5): 5137.22
ACD/LogD (pH 7.4): 7.59
ACD/BCF (pH 7.4): 282956.25
ACD/KOC (pH 7.4): 218130.56
Polar Surface Area: 30 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 374.7±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-008  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  0.02001
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.766E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -5.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.271
      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)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.2788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9029
 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):  9.68E-005 Pa (7.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  4.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7512 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 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): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.515E+005
      Log Koc:  5.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.388E-004  L/mol-sec
  Kb Half-Life at pH 8:      29.730  years  
  Kb Half-Life at pH 7:     297.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.685 (BCF = 484)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.986E+004  hours   (1244 days)
    Half-Life from Model Lake : 3.259E+005  hours   (1.358E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00402         0.263        1000       
   Water     1.98            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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