ChemSpider 2D Image | Retinol2 | C20H28O

Retinol2

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID4940721

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

104621892X
201-226-4 [EINECS]
3,4-Didehydroretinol [ACD/IUPAC Name]
3,4-Didehydroretinol [German] [ACD/IUPAC Name]
3,4-Didéhydrorétinol [French] [ACD/IUPAC Name]
3-Dehydro Retinol
3-dehydroretinol
79-80-1 [RN]
all-trans-3,4-Didehydroretinol
Retinol, 3,4-didehydro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 151.3±16.4 °C
Index of Refraction: 1.562
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10829.36
ACD/KOC (pH 5.5): 26887.96
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10829.36
ACD/KOC (pH 7.4): 26887.96
Polar Surface Area: 20 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 293.3±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-007  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02297
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75452 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 :   8.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.789E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -2.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5869
   Biowin2 (Non-Linear Model)     :   0.1630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2154
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4455
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 9.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.00185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 525.0754 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.667 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   102.667496 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Min
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+004
      Log Koc:  4.042 

 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 = 4.248 (BCF = 1.772e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.56  hours
    Half-Life from Model Lake :      289.4  hours   (12.06 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00274         0.173        1000       
   Water     2               900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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