PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Dehydroepiandrosterone | C19H28O2

Dehydroepiandrosterone

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID5670
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(3b)-3-Hydroxyandrost-5-en-17-one
(3β)-3-Hydroxyandrost-5-en-17-on [German] [ACD/IUPAC Name]
(3β)-3-hydroxy-Androst-5-en-17-one
(3β)-3-Hydroxyandrost-5-en-17-one [ACD/IUPAC Name]
(3β)-3-Hydroxyandrost-5-én-17-one [French] [ACD/IUPAC Name]
(3β)-3-Hydroxyandrost-5-ene-17-one
200-175-5 [EINECS]
200-659-6 [EINECS]
2058110
2869
More...

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

459AG36T1B [DBID]
IM 28 [DBID]
UNII-459AG36T1B [DBID]
30770_FLUKA [DBID]
AIDS000133 [DBID]
AIDS-000133 [DBID]
BRN 2058110 [DBID]
C01227 [DBID]
Caswell No. 051F [DBID]
CCRIS 3277 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth D-0340
      H315; H319; H335 Biosynth D-0340
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth D-0340
      Warning Biosynth D-0340
      Xi Abblis Chemicals AB1009532
    • Target Organs:

      GABAR agonist; Androgen receptor agonist; GluR;PPAR activator TargetMol T0856L
    • Chemical Class:

      An androstanoid that is androst-5-ene substituted by a <stereo>beta</stereo>-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the ad renal glands. ChEBI CHEBI:28689
      An androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the ad; renal glands. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28689
    • Bio Activity:

      Endocrinology/ Hormones; Neuroscience;Metabolism TargetMol T0856L
      GABA-A receptor;Androgen receptor ;NMDAR;NR;PPAR alpha;Bile salt sulfotransferase TargetMol T0856L

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

Density: 1.1±0.1 g/cm3
Boiling Point: 426.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 182.1±21.3 °C
Index of Refraction: 1.560
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.14
ACD/KOC (pH 5.5): 1765.35
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.14
ACD/KOC (pH 7.4): 1765.35
Polar Surface Area: 37 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 257.0±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) =  2.98
    Log Kow (Exper. database match) =  3.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-008  (Modified Grain method)
    MP  (exp database):  140-141 deg C
    Subcooled liquid VP: 3.63E-007 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):  80.88
       log Kow used: 3.23 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  63.5 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.61 mg/L
    Wat Sol (Exper. database match) =  63.50
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (exp database)
  Log Kaw used:  -6.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4079
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4828
   Biowin6 (MITI Non-Linear Model):   0.1514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1265
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 9.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  0.00154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9923 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.147 

 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 = 1.787 (BCF = 61.25)
       log Kow used: 3.23 (expkow database)

 Volatilization from Water:
    Henry LC:  6.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+005  hours   (6258 days)
    Half-Life from Model Lake : 1.639E+006  hours   (6.828E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0418          1.31         1000       
   Water     16.8            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.646           8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement