ChemSpider 2D Image | 3α,7α-Dihydroxy-5β-cholestanoic acid | C27H46O4

3α,7α-Dihydroxy-5β-cholestanoic acid

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID4447327
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(3α,5β,7α)-3,7-Dihydroxycholestan-26-oic acid [ACD/IUPAC Name]
(3α,5β,7α)-3,7-Dihydroxycholestan-26-säure [German] [ACD/IUPAC Name]
17974-66-2 [RN]
3a,7a-Dihydroxy-5b-cholestan-26-oic acid
3α,7α-Dihydroxy-5β-cholestanoic acid
3α,7α-dihydroxy-5β-cholestan-26-oic acid
Acide (3α,5β,7α)-3,7-dihydroxycholestan-26-oïque [French] [ACD/IUPAC Name]
Cholestan-26-oic acid, 3,7-dihydroxy-, (3α,5β,7α)- [ACD/Index Name]
(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylheptanoic acid
3??,7??-dihydroxy-5??-cholestan-26-oic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMST04030066 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 315.1±19.7 °C
Index of Refraction: 1.533
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 398.30
ACD/KOC (pH 5.5): 1525.38
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 24.63
Polar Surface Area: 78 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 397.8±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-014  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.01419
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.418 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 :   3.30E-011  atm-m3/mole
   Group Method:   7.05E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -8.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5629
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6361
 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):  5.65E-010 Pa (4.24E-012 mm Hg)
  Log Koa (Koawin est  ): 15.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E+003 
       Octanol/air (Koa) model:  525 
   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 =  56.7163 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 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    :  3831
      Log Koc:  3.583 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.699E+007  hours   (1.541E+006 days)
    Half-Life from Model Lake : 4.035E+008  hours   (1.681E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.0582          4.53         1000       
   Water     2.64            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  64              8.1e+003     0          
     Persistence Time: 2.96e+003 hr




                    

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