ChemSpider 2D Image | O~15~-Butyrylretinol | C24H36O2

O15-Butyrylretinol

  • Molecular FormulaC24H36O2
  • Average mass356.541 Da
  • Monoisotopic mass356.271515 Da
  • ChemSpider ID4509570
  • Double-bond stereo - Double-bond stereo


More details:






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

O15-Butyrylretinol [ACD/IUPAC Name]
O15-Butyrylretinol [German] [ACD/IUPAC Name]
O15-Butyrylrétinol [French] [ACD/IUPAC Name]
Retinol, O15-(1-oxobutyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 466.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 120.4±18.5 °C
Index of Refraction: 1.526
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 247108.45
ACD/KOC (pH 5.5): 252233.92
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 247108.45
ACD/KOC (pH 7.4): 252233.92
Polar Surface Area: 26 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 372.0±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) =  9.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-007  (Modified Grain method)
    Subcooled liquid VP: 3.89E-006 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):  3.494e-005
       log Kow used: 9.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.61  (KowWin est)
  Log Kaw used:  -0.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.5749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3098
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5269
 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):  0.000519 Pa (3.89E-006 mm Hg)
  Log Koa (Koawin est  ): 9.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00578 
       Octanol/air (Koa) model:  0.00182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.1591 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.245 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): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.352E+005
      Log Koc:  5.525 

 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 = 1.231 (BCF = 17.02)
       log Kow used: 9.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.0134 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.009  hours
    Half-Life from Model Lake :      180.3  hours   (7.51 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00442         0.286        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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