ChemSpider 2D Image | (2beta,3beta,5beta,9xi,20E)-2,3,14,25-Tetrahydroxycholesta-7,20(22)-dien-6-one | C27H42O5

(2β,3β,5β,9ξ,20E)-2,3,14,25-Tetrahydroxycholesta-7,20(22)-dien-6-one

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID17614295
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(2β,3β,5β,9ξ,20E)-2,3,14,25-Tetrahydroxycholesta-7,20(22)-dien-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,9ξ,20E)-2,3,14,25-Tetrahydroxycholesta-7,20(22)-dien-6-one [ACD/IUPAC Name]
(2β,3β,5β,9ξ,20E)-2,3,14,25-Tétrahydroxycholesta-7,20(22)-dién-6-one [French] [ACD/IUPAC Name]
Cholesta-7,20(22)-dien-6-one, 2,3,14,25-tetrahydroxy-, (2β,3β,5β,9ξ,20E)- [ACD/Index Name]
20,22-didehydrotaxisterone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 338.0±28.0 °C
Index of Refraction: 1.582
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.45
ACD/KOC (pH 5.5): 1029.03
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.45
ACD/KOC (pH 7.4): 1029.03
Polar Surface Area: 98 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 372.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-016  (Modified Grain method)
    Subcooled liquid VP: 1.13E-013 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):  1.737
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  804.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1235
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3877
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6430
 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):  1.51E-011 Pa (1.13E-013 mm Hg)
  Log Koa (Koawin est  ): 13.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+005 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.6662 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   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    :  1.472E+004
      Log Koc:  4.168 

 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 = 1.964 (BCF = 92.07)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.152E+008  hours   (2.98E+007 days)
    Half-Life from Model Lake : 7.802E+009  hours   (3.251E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00465         0.411        1000       
   Water     7.61            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.74            3.89e+004    0          
     Persistence Time: 4.15e+003 hr




                    

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