ChemSpider 2D Image | Deoxyecdysone | C27H44O5

Deoxyecdysone

  • Molecular FormulaC27H44O5
  • Average mass448.635 Da
  • Monoisotopic mass448.318878 Da
  • ChemSpider ID10252447
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β,5β,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(3β,5β,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(3β,5β,22R)-3,14,22,25-Tétrahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
2-deoxyecdysone
31575-91-4 [RN]
Cholest-7-en-6-one, 3,14,22,25-tetrahydroxy-, (3β,5β,22R)- [ACD/Index Name]
Deoxyecdysone
(22<i>R</i>)-3&β;,14,22,25-tetrahydroxy-5&β;-cholest-7-en-6-one
(22R)-3β,14,22,25-tetrahydroxy-5β-cholest-7-en-6-one
2-deoxy-&α;-ecdysone
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>, 14<stereo>alpha</stereo>, 22 <ital>pro</ital>-<stereo>R</stereo> and 25 positions. ChEBI CHEBI:19566
      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, 14alpha, 22 pro -R and 25 positions. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19566

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 339.5±28.0 °C
Index of Refraction: 1.570
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.32
ACD/KOC (pH 5.5): 371.44
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.32
ACD/KOC (pH 7.4): 371.44
Polar Surface Area: 98 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 380.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-015  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  1.426
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  599.09 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 :   1.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.382E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1225
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6567  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2815
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0606
 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):  3.53E-011 Pa (2.65E-013 mm Hg)
  Log Koa (Koawin est  ): 13.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+004 
       Octanol/air (Koa) model:  12.8 
   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 = 130.8418 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 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    :  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 = 2.030 (BCF = 107.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.471E+008  hours   (3.113E+007 days)
    Half-Life from Model Lake :  8.15E+009  hours   (3.396E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0179          1.81         1000       
   Water     7.1             4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.888           3.89e+004    0          
     Persistence Time: 4.41e+003 hr




                    

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