ChemSpider 2D Image | 4-Hydroxy-2,2-dimethylandrost-4-ene-3,17-dione | C21H30O3

4-Hydroxy-2,2-dimethylandrost-4-ene-3,17-dione

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID116237
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

4-Hydroxy-2,2-dimethylandrost-4-en-3,17-dion [German] [ACD/IUPAC Name]
4-Hydroxy-2,2-dimethylandrost-4-ene-3,17-dione [ACD/IUPAC Name]
4-Hydroxy-2,2-diméthylandrost-4-ène-3,17-dione [French] [ACD/IUPAC Name]
Androst-4-ene-3,17-dione, 4-hydroxy-2,2-dimethyl- [ACD/Index Name]
(8R,9S,10R,13S,14S)-4-Hydroxy-2,2,10,13-tetramethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione
132609-68-8 [RN]
2,2-Dhad
2,2-dimethyl-4-hydroxy-4-androstene-3,17-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 479.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 257.7±25.2 °C
Index of Refraction: 1.559
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 200.62
ACD/KOC (pH 5.5): 1547.47
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.35
ACD/KOC (pH 7.4): 1529.99
Polar Surface Area: 54 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 286.0±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 5.63E-009 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):  6.062
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36283 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 :   8.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.603E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -5.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2108
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9475  (months      )
   Biowin4 (Primary Survey Model) :   2.9956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5055
   Biowin6 (MITI Non-Linear Model):   0.1417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8577
 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):  7.51E-007 Pa (5.63E-009 mm Hg)
  Log Koa (Koawin est  ): 9.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  0.000342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.0266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7991 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.4
      Log Koc:  2.516 

 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 = 2.119 (BCF = 131.6)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.326E+004  hours   (552.3 days)
    Half-Life from Model Lake : 1.448E+005  hours   (6032 days)

 Removal In Wastewater Treatment:
    Total removal:              17.22  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0464          1.8          1000       
   Water     13.6            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.75            1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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