ChemSpider 2D Image | Deoxycholic acid 3-sulfate | C24H40O7S

Deoxycholic acid 3-sulfate

  • Molecular FormulaC24H40O7S
  • Average mass472.635 Da
  • Monoisotopic mass472.249481 Da
  • ChemSpider ID114100

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,12α)-12-Hydroxy-3-(sulfooxy)cholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,12α)-12-Hydroxy-3-(sulfooxy)cholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,12α)-12-hydroxy-3-(sulfooxy)cholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 12-hydroxy-3-(sulfooxy)-, (3α,5β,12α)- [ACD/Index Name]
Deoxycholic acid 3-sulfate
(3A,5B,12A)- 12-HYDROXY-CHOLAN-24-OIC ACID-3-(SULFOOXY)
3-Sulfodeoxycholic acid
3α-Sulfooxy-12α-hydroxy-5β-cholan-24-oic acid
69525-78-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 366.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-017  (Modified Grain method)
    Subcooled liquid VP: 1.17E-014 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):  28.82
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1355e+005 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 :   4.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.697E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -14.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3861
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0779
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5494
 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):  1.56E-012 Pa (1.17E-014 mm Hg)
  Log Koa (Koawin est  ): 17.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+006 
       Octanol/air (Koa) model:  2.81E+004 
   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 =  44.5768 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.879 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    :  2.257E+004
      Log Koc:  4.354 

 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: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.988E+013  hours   (1.245E+012 days)
    Half-Life from Model Lake :  3.26E+014  hours   (1.358E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0414          5.76         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement