ChemSpider 2D Image | 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al | C27H46O4

3α,7α,12α-trihydroxy-5β-cholestan-26-al

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID388578
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(3α,5β,7α,12α)-3,7,12-Trihydroxycholestan-26-al [ACD/IUPAC Name]
(3α,5β,7α,12α)-3,7,12-Trihydroxycholestan-26-al [German] [ACD/IUPAC Name]
(3α,5β,7α,12α)-3,7,12-Trihydroxycholestan-26-al [French] [ACD/IUPAC Name]
3α,7α,12α-trihydroxy-5β-cholestan-26-al
3α,7-α,12α-Trihydroxy-5β-cholestan-26-al
Cholestan-26-al, 3,7,12-trihydroxy-, (3α,5β,7α,12α)- [ACD/Index Name]
(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]heptanal
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanal
09/01/3836
3,7,12-Trihydroxycholestan-26-al [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01301 [DBID]
CHEBI:16466 [DBID]
  • Miscellaneous
    • Chemical Class:

      A cholestanoid that is 5<stereo>beta</stereo>-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. ChEBI CHEBI:16466

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

Density: 1.1±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 311.7±26.6 °C
Index of Refraction: 1.535
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.45
ACD/KOC (pH 5.5): 2240.67
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.45
ACD/KOC (pH 7.4): 2240.67
Polar Surface Area: 78 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 397.4±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.82E-012 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):  0.1934
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   2.74E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.667E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7352
   Biowin6 (MITI Non-Linear Model):   0.1568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4080
 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):  2.43E-010 Pa (1.82E-012 mm Hg)
  Log Koa (Koawin est  ): 12.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3862 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.446E+004
      Log Koc:  4.160 

 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 = 2.891 (BCF = 778.8)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.192E+006  hours   (3.413E+005 days)
    Half-Life from Model Lake : 8.937E+007  hours   (3.724E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0897          2.87         1000       
   Water     13.6            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  14.6            8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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