ChemSpider 2D Image | 4-Oxoretinol | C20H28O2

4-Oxoretinol

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID4451124

  • Double-bond stereo - Double-bond stereo

More details:

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

15-Hydroxyretin-4-one
4-ketoretinol
4-Oxoretinol [ACD/IUPAC Name]
4-Oxoretinol [German] [ACD/IUPAC Name]
4-Oxorétinol [French] [ACD/IUPAC Name]
62702-55-0 [RN]
Retinol, 4-oxo- [ACD/Index Name]
15-hydroxy-retin-4-one
3-((1E,3E,5E,7E)-9-Hydroxy-3,7-dimethylnona-1,3,5,7-tetraen-1-yl)-2,4,4-trimethylcyclohex-2-enone
3-(9-Hydroxy-3,7-dimethyl-1,3,5,7-nonatetraenyl)-2,4,4-trimethyl-2-cyclohexen-1-one
More...

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

LI7 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 465.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.8±6.0 kJ/mol
Flash Point: 198.0±15.5 °C
Index of Refraction: 1.558
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 933.16
ACD/KOC (pH 5.5): 4650.46
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 933.16
ACD/KOC (pH 7.4): 4650.46
Polar Surface Area: 37 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 296.5±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-009  (Modified Grain method)
    Subcooled liquid VP: 5.79E-008 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):  0.388
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5713 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.444E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -6.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5861
   Biowin2 (Non-Linear Model)     :   0.0898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2929
   Biowin6 (MITI Non-Linear Model):   0.0606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8103
 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):  7.72E-006 Pa (5.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 419.5336 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.356 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.923750 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.534 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2088
      Log Koc:  3.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.815 (BCF = 6533)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.282E+004  hours   (1784 days)
    Half-Life from Model Lake : 4.673E+005  hours   (1.947E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.00886         0.437        1000       
   Water     4.77            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  57.1            8.1e+003     0          
     Persistence Time: 2.31e+003 hr

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