ChemSpider 2D Image | (+-)-14-Hydroxy-4,14-retro-retinol | C20H30O2

(±)-14-Hydroxy-4,14-retro-retinol

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID5007297
  • Double-bond stereo - Double-bond stereo


More details:






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

(±)-14-Hydroxy-4,14-retro-retinol
(6Z,8E,10E,12E)-14-Hydroxy-4,5-didehydro-5,14-dihydroretinol [ACD/IUPAC Name]
(6Z,8E,10E,12E)-14-Hydroxy-4,5-didehydro-5,14-dihydroretinol [German] [ACD/IUPAC Name]
(6Z,8E,10E,12E)-14-Hydroxy-4,5-didéhydro-5,14-dihydrorétinol [French] [ACD/IUPAC Name]
4,14-retro-Retinol, 14-hydroxy-, (±)-
Retinol, 4,5-didehydro-5,14-dihydro-14-hydroxy-, (6Z,8E,10E,12E)- [ACD/Index Name]
139257-77-5 [RN]
14(R)-HYDROXYRETRO RETINOL
14-hydroxy-4,14-retro-retinol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 470.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 210.8±17.8 °C
Index of Refraction: 1.563
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1598.08
ACD/KOC (pH 5.5): 6834.94
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1598.08
ACD/KOC (pH 7.4): 6834.94
Polar Surface Area: 40 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 297.8±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.03386
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -3.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7371
   Biowin2 (Non-Linear Model)     :   0.3156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2796
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4515
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 10.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.00437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 439.1720 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.536 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    46.881248 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     35.200 Min
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1117
      Log Koc:  3.048 

 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 = 4.300 (BCF = 1.993e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      241.4  hours   (10.06 days)
    Half-Life from Model Lake :       2779  hours   (115.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.64  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       0.00491         0.293        1000       
   Water     2.68            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  66.4            8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

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