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ChemSpider 2D Image | (2R,3R,4aS,5R,8aR)-5-(5-Hydroxyoctyl)-2-methyldecahydro-3-quinolinyl (2E)-2-octenoate | C26H47NO3

(2R,3R,4aS,5R,8aR)-5-(5-Hydroxyoctyl)-2-methyldecahydro-3-quinolinyl (2E)-2-octenoate

  • Molecular FormulaC26H47NO3
  • Average mass421.656 Da
  • Monoisotopic mass421.355591 Da
  • ChemSpider ID10478824
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres


More details:





Date of deprecation: 10:10, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2E)-2-Octénoate de (2R,3R,4aS,5R,8aR)-5-(5-hydroxyoctyl)-2-méthyldécahydro-3-quinoléinyle [French] [ACD/IUPAC Name]
(2R,3R,4aS,5R,8aR)-5-(5-Hydroxyoctyl)-2-methyldecahydro-3-chinolinyl-(2E)-2-octenoat [German] [ACD/IUPAC Name]
(2R,3R,4aS,5R,8aR)-5-(5-Hydroxyoctyl)-2-methyldecahydro-3-quinolinyl (2E)-2-octenoate [ACD/IUPAC Name]
2-Octenoic acid, (2R,3R,4aS,5R,8aR)-decahydro-5-(5-hydroxyoctyl)-2-methyl-3-quinolinyl ester, (2E)- [ACD/Index Name]
lepadin F

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

Density: 1.0±0.1 g/cm3
Boiling Point: 520.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 268.6±23.2 °C
Index of Refraction: 1.505
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 168.13
ACD/KOC (pH 5.5): 196.03
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 3632.74
ACD/KOC (pH 7.4): 4235.58
Polar Surface Area: 59 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 421.9±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-012  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.009278
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04258 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 :   6.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -8.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1420
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5941
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4257
 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):  3.56E-008 Pa (2.67E-010 mm Hg)
  Log Koa (Koawin est  ): 16.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.3 
       Octanol/air (Koa) model:  2.7E+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 = 174.0480 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 176.7080 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.737 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.726 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.827E+004
      Log Koc:  4.583 

 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 = 2.646 (BCF = 442.8)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+007  hours   (7.455E+005 days)
    Half-Life from Model Lake : 1.952E+008  hours   (8.132E+006 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       0.05            1.43         1000       
   Water     3.84            360          1000       
   Soil      29.5            720          1000       
   Sediment  66.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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