ChemSpider 2D Image | 16-Hydroxy-15-oxidoretinal | C20H27O3

16-Hydroxy-15-oxidoretinal

  • Molecular FormulaC20H27O3
  • Average mass315.427 Da
  • Monoisotopic mass315.196564 Da
  • ChemSpider ID21233609
  • Charge - Charge


More details:






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

16-Hydroxy-15-oxidoretinal [ACD/IUPAC Name]
16-Hydroxy-15-oxidoretinal [German] [ACD/IUPAC Name]
16-Hydroxy-15-oxydorétinal [French] [ACD/IUPAC Name]
Retinoic acid, 16-hydroxy-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 512.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 277.7±19.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 520.49
ACD/KOC (pH 5.5): 1947.07
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 8.65
ACD/KOC (pH 7.4): 32.34
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-009 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):  0.2768
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9898 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -7.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6444
   Biowin2 (Non-Linear Model)     :   0.1904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2721
 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):  5.65E-007 Pa (4.24E-009 mm Hg)
  Log Koa (Koawin est  ): 14.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31 
       Octanol/air (Koa) model:  42.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.5311 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.971 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1217
      Log Koc:  3.085 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.001E+006  hours   (1.251E+005 days)
    Half-Life from Model Lake : 3.274E+007  hours   (1.364E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.023           0.553        1000       
   Water     5.47            360          1000       
   Soil      32.7            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.1e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement