ChemSpider 2D Image | (3alpha,5beta,6alpha,7alpha,12alpha,24E)-3,6,7,12-Tetrahydroxycholest-24-en-26-oic acid | C27H44O6

(3α,5β,6α,7α,12α,24E)-3,6,7,12-Tetrahydroxycholest-24-en-26-oic acid

  • Molecular FormulaC27H44O6
  • Average mass464.635 Da
  • Monoisotopic mass464.313782 Da
  • ChemSpider ID4447369

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3α,5β,6α,7α,12α,24E)-3,6,7,12-Tetrahydroxycholest-24-en-26-oic acid [ACD/IUPAC Name]
(3α,5β,6α,7α,12α,24E)-3,6,7,12-Tetrahydroxycholest-24-en-26-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,6α,7α,12α,24E)-3,6,7,12-tétrahydroxycholest-24-én-26-oïque [French] [ACD/IUPAC Name]
Cholest-24-en-26-oic acid, 3,6,7,12-tetrahydroxy-, (3α,5β,6α,7α,12α,24E)- [ACD/Index Name]
3α,6α,7α,12α-Tetrahydroxy-5β-cholest-24-en-26-oic acid

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

LMST04030128 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 634.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.4±6.0 kJ/mol
Flash Point: 351.3±28.0 °C
Index of Refraction: 1.572
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 12.40
ACD/KOC (pH 5.5): 141.12
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 118 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 384.8±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-018  (Modified Grain method)
    Subcooled liquid VP: 2.46E-015 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):  4.603
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  691.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-014  atm-m3/mole
   Group Method:   1.73E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.239E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8661
   Biowin2 (Non-Linear Model)     :   0.1277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5771
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0147
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.28E-013 Pa (2.46E-015 mm Hg)
  Log Koa (Koawin est  ): 15.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+006 
       Octanol/air (Koa) model:  480 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6321 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 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    :  1.082E+004
      Log Koc:  4.034 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.172E+010  hours   (2.155E+009 days)
    Half-Life from Model Lake : 5.643E+011  hours   (2.351E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.139           1.5          1000       
   Water     24.1            360          1000       
   Soil      75              720          1000       
   Sediment  0.704           3.24e+003    0          
     Persistence Time: 480 hr

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