ChemSpider 2D Image | (7alpha,22R)-dihydroxycholesterol | C27H46O3

(7α,22R)-dihydroxycholesterol

  • Molecular FormulaC27H46O3
  • Average mass418.652 Da
  • Monoisotopic mass418.344696 Da
  • ChemSpider ID114034

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,7α,22R)-Cholest-5-en-3,7,22-triol [German] [ACD/IUPAC Name]
(3β,7α,22R)-Cholest-5-ene-3,7,22-triol [ACD/IUPAC Name]
(3β,7α,22R)-Cholest-5-ène-3,7,22-triol [French] [ACD/IUPAC Name]
(7α,22R)-dihydroxycholesterol
104786-66-5 [RN]
Cholest-5-ene-3,7,22-triol, (3β,7α,22R)- [ACD/Index Name]
(22r)-cholest-5-ene-3??,7??,22-triol
(22R,7α)-dihydroxycholesterol
7α,22R-dihydroxycholesterol
Cholest-5-ene-3,7,22-triol [ACD/Index Name] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 548.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 230.5±20.5 °C
Index of Refraction: 1.548
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4155.12
ACD/KOC (pH 5.5): 13544.90
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4155.12
ACD/KOC (pH 7.4): 13544.90
Polar Surface Area: 61 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 387.2±5.0 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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.68E-011 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):  0.0154
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0272 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 :   2.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.974E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6566
   Biowin2 (Non-Linear Model)     :   0.0461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2531
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9544
 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):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 11.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       Octanol/air (Koa) model:  0.0315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6514 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.171E+005
      Log Koc:  5.069 

 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 = 3.973 (BCF = 9390)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5350  hours   (222.9 days)
    Half-Life from Model Lake : 5.854E+004  hours   (2439 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.0211          1.2          1000       
   Water     3.77            900          1000       
   Soil      35.3            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 2.56e+003 hr

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