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ChemSpider 2D Image | (9cis,11cis)-Retinol | C20H30O

(9cis,11cis)-Retinol

  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID10301871
  • Double-bond stereo - Double-bond stereo


More details:





Date of deprecation: 11:07, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 1.0±0.0 g/cm3
Boiling Point: 421.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 78.0±0.0 kJ/mol
Flash Point: 147.3±0.0 °C
Index of Refraction: 1.549
Molar Refractivity: 95.5±0.0 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 93126.40
ACD/KOC (pH 5.5): 125441.60
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 93126.40
ACD/KOC (pH 7.4): 125441.60
Polar Surface Area: 20 Å2
Polarizability: 37.9±0.0 10-24cm3
Surface Tension: 36.6±0.0 dyne/cm
Molar Volume: 300.0±0.0 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) =  7.62
    Log Kow (Exper. database match) =  5.68
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-007  (Modified Grain method)
    MP  (exp database):  63.5 deg C
    Subcooled liquid VP: 5.29E-007 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):  0.6713
       log Kow used: 5.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88771 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 :   1.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (exp database)
  Log Kaw used:  -2.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5860
   Biowin2 (Non-Linear Model)     :   0.1592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2365
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5384
 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):  7.05E-005 Pa (5.29E-007 mm Hg)
  Log Koa (Koawin est  ): 8.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 440.2665 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.492 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): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.234E+004
      Log Koc:  4.349 

 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 = 3.674 (BCF = 4716)
       log Kow used: 5.68 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.27  hours
    Half-Life from Model Lake :        254  hours   (10.58 days)

 Removal In Wastewater Treatment:
    Total removal:              90.22  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.23  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00886         0.292        1000       
   Water     5.4             900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  47.9            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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