ChemSpider 2D Image | (2S,3R,4aS,5S,8aS)-5-[(5R)-5-Hydroxyoctyl]-2-methyldecahydro-3-quinolinyl (2E,4E)-2,4-octadienoate | C26H45NO3

(2S,3R,4aS,5S,8aS)-5-[(5R)-5-Hydroxyoctyl]-2-methyldecahydro-3-quinolinyl (2E,4E)-2,4-octadienoate

  • Molecular FormulaC26H45NO3
  • Average mass419.640 Da
  • Monoisotopic mass419.339935 Da
  • ChemSpider ID552430
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2E,4E)-2,4-Octadiénoate de (2S,3R,4aS,5S,8aS)-5-[(5R)-5-hydroxyoctyl]-2-méthyldécahydro-3-quinoléinyle [French] [ACD/IUPAC Name]
(2S,3R,4aS,5S,8aS)-5-[(5R)-5-Hydroxyoctyl]-2-methyldecahydro-3-chinolinyl-(2E,4E)-2,4-octadienoat [German] [ACD/IUPAC Name]
(2S,3R,4aS,5S,8aS)-5-[(5R)-5-Hydroxyoctyl]-2-methyldecahydro-3-quinolinyl (2E,4E)-2,4-octadienoate [ACD/IUPAC Name]
2,4-Octadienoic acid, (2S,3R,4aS,5S,8aS)-decahydro-5-[(5R)-5-hydroxyoctyl]-2-methyl-3-quinolinyl ester, (2E,4E)- [ACD/Index Name]
(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyldecahydroquinolin-3-yl rel-(2E,4E)-octa-2,4-dienoate
2,4-Octadienoic acid, (2S,3R,5S)-decahydro-5-(5-hydroxyoctyl)-2-methyl-3-quinolinyl ester, (2E,4E)- [ACD/Index Name]
lepadin H
Octa-2,4-dienoic acid 5-(5-hydroxy-octyl)-2-methyl-decahydro-quinolin-3-yl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 528.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.4±6.0 kJ/mol
Flash Point: 273.4±23.2 °C
Index of Refraction: 1.514
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 27.60
ACD/KOC (pH 5.5): 54.24
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 639.86
ACD/KOC (pH 7.4): 1257.27
Polar Surface Area: 59 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 415.3±5.0 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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-012  (Modified Grain method)
    Subcooled liquid VP: 2.08E-010 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):  0.01458
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093747 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 :   4.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1429
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8948  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5136
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2267
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 15.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  2.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1819 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.909E+005
      Log Koc:  5.281 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.326E-004  L/mol-sec
  Kb Half-Life at pH 8:      23.550  years  
  Kb Half-Life at pH 7:     235.501  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.941 (BCF = 872.5)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+007  hours   (1.037E+006 days)
    Half-Life from Model Lake : 2.715E+008  hours   (1.131E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0373          1.03         1000       
   Water     3.95            360          1000       
   Soil      29.4            720          1000       
   Sediment  66.6            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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