ChemSpider 2D Image | 7-beta-OH-DHEA | C19H28O3

7-β-OH-DHEA

  • Molecular FormulaC19H28O3
  • Average mass304.424 Da
  • Monoisotopic mass304.203857 Da
  • ChemSpider ID7993704

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,7β)-3,7-Dihydroxyandrost-5-en-17-on [German] [ACD/IUPAC Name]
(3β,7β)-3,7-Dihydroxyandrost-5-en-17-one [ACD/IUPAC Name]
(3β,7β)-3,7-Dihydroxyandrost-5-én-17-one [French] [ACD/IUPAC Name]
2487-48-1 [RN]
5-Androsten-3β,7β-diol-17-one
7?-hydroxydehydroepiandrosterone
7β-Hydroxy-DHEA
7β-hydroxy-DHEA
7β-Hydroxy-DHEA
7-β-OH-DHEA
More...

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

923RBW7OJQ [DBID]
CCRIS 4693 [DBID]
UNII:923RBW7OJQ [DBID]
  • Miscellaneous

    • Chemical Class:

      An androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7beta-position. It is a metabolite of dehydroepiandrosterone. ChEBI CHEBI:183368

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.9±6.0 kJ/mol
Flash Point: 254.1±25.2 °C
Index of Refraction: 1.578
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.44
ACD/KOC (pH 5.5): 332.87
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.44
ACD/KOC (pH 7.4): 332.87
Polar Surface Area: 58 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 255.0±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  305.1
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.687E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5590
   Biowin2 (Non-Linear Model)     :   0.0484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5890
   Biowin6 (MITI Non-Linear Model):   0.1755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8342
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 9.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  0.00176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3352 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.09
      Log Koc:  1.846 

 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 = 0.723 (BCF = 5.291)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.221E+006  hours   (1.759E+005 days)
    Half-Life from Model Lake : 4.605E+007  hours   (1.919E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0525          1.26         1000       
   Water     31              900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 902 hr

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