ChemSpider 2D Image | O~15~-Octanoylretinol | C28H44O2

O15-Octanoylretinol

  • Molecular FormulaC28H44O2
  • Average mass412.648 Da
  • Monoisotopic mass412.334137 Da
  • ChemSpider ID4509574

  • Double-bond stereo - Double-bond stereo

More details:

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

O15-Octanoylretinol [ACD/IUPAC Name]
O15-Octanoylretinol [German] [ACD/IUPAC Name]
O15-Octanoylrétinol [French] [ACD/IUPAC Name]
Retinol, O15-(1-oxooctyl)- [ACD/Index Name]
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl octanoate
all-trans-retinyl octanoate
O(15)-octanoylretinol
Retinyl octanoate
vitamin A octanoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 516.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 109.2±19.9 °C
Index of Refraction: 1.518
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 10.58
ACD/LogD (pH 5.5): 10.10
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7399089.50
ACD/LogD (pH 7.4): 10.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7399089.50
Polar Surface Area: 26 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 438.1±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) =  11.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-009  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  3.317e-007
       log Kow used: 11.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4508e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.58  (KowWin est)
  Log Kaw used:  0.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6498
   Biowin2 (Non-Linear Model)     :   0.7940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3405
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7407
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 11.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  0.055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 405.8113 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.977 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.137497 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.056 Min
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.879E+006
      Log Koc:  6.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.0415 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.102  hours
    Half-Life from Model Lake :      193.3  hours   (8.052 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00435         0.285        1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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