ChemSpider 2D Image | (3beta,5alpha,14xi)-14-(Hydroxymethyl)cholest-6-en-3-ol | C28H48O2

(3β,5α,14ξ)-14-(Hydroxymethyl)cholest-6-en-3-ol

  • Molecular FormulaC28H48O2
  • Average mass416.680 Da
  • Monoisotopic mass416.365417 Da
  • ChemSpider ID4958049

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3β,5α,14ξ)-14-(Hydroxymethyl)cholest-6-en-3-ol [ACD/IUPAC Name]
(3β,5α,14ξ)-14-(Hydroxymethyl)cholest-6-en-3-ol [German] [ACD/IUPAC Name]
(3β,5α,14ξ)-14-(Hydroxyméthyl)cholest-6-én-3-ol [French] [ACD/IUPAC Name]
Cholest-6-en-3-ol, 14-(hydroxymethyl)-, (3β,5α,14ξ)- [ACD/Index Name]
(3S,5R,8R,9S,10S,13R,17R)-14-(Hydroxymethyl)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,5,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,5R,8S,9S,10R,13R,17R)-14-(HYDROXYMETHYL)-10,13-DIMETHYL-17-[(2R)-6-METHYLHEPTAN-2-YL]-1,2,3,4,5,8,9,11,12,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-OL
14-hydroxymethylcholest-6-en-3-ol
14α-Hydroxymethyl-5α-cholest-6-en-3β-ol
68206-55-3 [RN]
Cholest-6-ene-14-methanol, 3-hydroxy-, (3β,5α)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 206.0±20.0 °C
Index of Refraction: 1.523
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 203307.61
ACD/KOC (pH 5.5): 219357.34
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 203307.61
ACD/KOC (pH 7.4): 219357.34
Polar Surface Area: 40 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 412.8±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) =  8.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-012  (Modified Grain method)
    Subcooled liquid VP: 2.71E-010 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):  0.0003523
       log Kow used: 8.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.054E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.00  (KowWin est)
  Log Kaw used:  -3.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3148
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9619  (months      )
   Biowin4 (Primary Survey Model) :   3.0451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3087
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3166
 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):  3.61E-008 Pa (2.71E-010 mm Hg)
  Log Koa (Koawin est  ): 11.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83 
       Octanol/air (Koa) model:  0.0873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0348 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+005
      Log Koc:  5.123 

 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 = 3.435 (BCF = 2720)
       log Kow used: 8.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      175.8  hours   (7.325 days)
    Half-Life from Model Lake :       2089  hours   (87.04 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00862         0.889        1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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