ChemSpider 2D Image | 3-dehydroecdysone | C27H42O6

3-dehydroecdysone

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID4573751

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2β,5β,22R)-2,14,22,25-Tetrahydroxycholest-7-en-3,6-dion [German] [ACD/IUPAC Name]
(2β,5β,22R)-2,14,22,25-Tetrahydroxycholest-7-ene-3,6-dione [ACD/IUPAC Name]
(2β,5β,22R)-2,14,22,25-Tétrahydroxycholest-7-ène-3,6-dione [French] [ACD/IUPAC Name]
39750-00-0 [RN]
3-dehydroecdysone
Cholest-7-ene-3,6-dione, 2,14,22,25-tetrahydroxy-, (2β,5β,22R)- [ACD/Index Name]
(22R)-2β,14,22,25-tetrahydroxy-5β-cholest-7-ene-3,6-dione
(2β,5β,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione

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

CHEBI:17058 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 648.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±6.0 kJ/mol
Flash Point: 360.1±28.0 °C
Index of Refraction: 1.576
Molar Refractivity: 124.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.49
ACD/KOC (pH 5.5): 280.89
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.49
ACD/KOC (pH 7.4): 280.89
Polar Surface Area: 115 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 377.1±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-017  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  10.77
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  764.5 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 :   2.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.764E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -9.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1227
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3379
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3325
 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):  2.79E-012 Pa (2.09E-014 mm Hg)
  Log Koa (Koawin est  ): 12.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+006 
       Octanol/air (Koa) model:  0.569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5172 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 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    :  1376
      Log Koc:  3.139 

 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 = 1.158 (BCF = 14.4)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.647E+008  hours   (1.936E+007 days)
    Half-Life from Model Lake : 5.069E+009  hours   (2.112E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0308          1.81         1000       
   Water     17.6            4.32e+003    1000       
   Soil      82.3            8.64e+003    1000       
   Sediment  0.134           3.89e+004    0          
     Persistence Time: 2.56e+003 hr

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