ChemSpider 2D Image | Tixocortol | C21H30O4S

Tixocortol

  • Molecular FormulaC21H30O4S
  • Average mass378.526 Da
  • Monoisotopic mass378.186493 Da
  • ChemSpider ID143053
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(11b)-11,17-Dihydroxy-21-mercaptopregn-4-ene-3,20-dione
(11β)-11,17-Dihydroxy-21-sulfanylpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-21-sulfanylpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-21-sulfanylprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
11b,17a-Dihydroxy-21-thio-3,20-dioxo-4-pregnene
11β,17-Dihydroxy-21-mercapto-4-pregnen-3,20-dion
4125
61951-99-3 [RN]
Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-mercapto-, (11β)- [ACD/Index Name]
Tixocortol [Wiki]
More...

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

CHEBI:63560 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.48
ACD/KOC (pH 5.5): 600.11
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 41.70
ACD/KOC (pH 7.4): 467.88
Polar Surface Area: 113 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 298.2±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-013  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  100.3
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1879
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8413  (months      )
   Biowin4 (Primary Survey Model) :   2.9263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7066
 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):  7.49E-009 Pa (5.62E-011 mm Hg)
  Log Koa (Koawin est  ): 11.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  400 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6804 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  36.36
      Log Koc:  1.561 

 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 = 0.758 (BCF = 5.73)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.695E+007  hours   (3.623E+006 days)
    Half-Life from Model Lake : 9.486E+008  hours   (3.952E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.063           1.6          1000       
   Water     31.5            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 1.1e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form