ChemSpider 2D Image | 2,22,25-trideoxyecdysone | C27H44O3

2,22,25-trideoxyecdysone

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID13085538

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,5β)-3,14-Dihydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(3β,5β)-3,14-Dihydroxycholest-7-en-6-one [ACD/IUPAC Name]
(3β,5β)-3,14-Dihydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
2,22,25-trideoxyecdysone
39219-57-3 [RN]
Cholest-7-en-6-one, 3,14-dihydroxy-, (3β,5β)- [ACD/Index Name]
3&β;,14&α;-dihydroxy-5&β;-cholest-7-en-6-one
3&β;,5&β;-ketodiol
3β,14-dihydroxy-5β-cholest-7-en-6-one
3β,14α-Dihydroxy-5β-cholest-7-en-6-one
More...
  • Miscellaneous

    • Chemical Class:

      A 3<stereo>beta</stereo>-hydroxy steroid that is 5<stereo>beta</stereo>-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy grou ps at the 3<stereo>beta</stereo> and 14<stereo>alpha</stereo> positions. ChEBI CHEBI:19290
      A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy grou; ps at the 3beta and 14alpha posi tions. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19290
      A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positi ons. ChEBI CHEBI:19290

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 298.3±26.6 °C
Index of Refraction: 1.544
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13168.83
ACD/KOC (pH 5.5): 30928.60
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13168.83
ACD/KOC (pH 7.4): 30928.60
Polar Surface Area: 58 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 385.3±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 9.55E-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):  0.005731
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38301 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 :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1630
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7796  (months      )
   Biowin4 (Primary Survey Model) :   2.8935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1973
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8331
 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):  1.27E-008 Pa (9.55E-011 mm Hg)
  Log Koa (Koawin est  ): 13.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  18.8 
   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 = 120.4370 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 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    :  6239
      Log Koc:  3.795 

 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 = 4.371 (BCF = 2.35e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.638E+005  hours   (4.016E+004 days)
    Half-Life from Model Lake : 1.051E+007  hours   (4.381E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0189          1.96         1000       
   Water     1.83            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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