ChemSpider 2D Image | 6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol | C21H36O2

6β,17-Dimethyl-5α-androstane-3β,17β-diol

  • Molecular FormulaC21H36O2
  • Average mass320.509 Da
  • Monoisotopic mass320.271515 Da
  • ChemSpider ID214728

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5α,6β,17β)-6,17-Dimethylandrostan-3,17-diol [German] [ACD/IUPAC Name]
(3β,5α,6β,17β)-6,17-Dimethylandrostane-3,17-diol [ACD/IUPAC Name]
(3β,5α,6β,17β)-6,17-Diméthylandrostane-3,17-diol [French] [ACD/IUPAC Name]
6β,17-Dimethyl-5α-androstane-3β,17β-diol
Androstane-3,17-diol, 6,17-dimethyl-, (3β,5α,6β,17β)- [ACD/Index Name]
6942-26-3 [RN]

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

C14982 [DBID]
NSC57433 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 185.4±15.8 °C
Index of Refraction: 1.527
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1236.77
ACD/KOC (pH 5.5): 5689.30
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1236.77
ACD/KOC (pH 7.4): 5689.30
Polar Surface Area: 40 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 306.5±3.0 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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-009  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  0.6645
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   4.45E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.964E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2019
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0145  (months      )
   Biowin4 (Primary Survey Model) :   3.0544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3567
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0755
 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):  1.19E-005 Pa (8.95E-008 mm Hg)
  Log Koa (Koawin est  ): 9.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  0.000394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.0305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8235 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1855
      Log Koc:  3.268 

 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 = 3.038 (BCF = 1092)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      972.4  hours   (40.52 days)
    Half-Life from Model Lake : 1.076E+004  hours   (448.2 days)

 Removal In Wastewater Treatment:
    Total removal:              72.40  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           6.45         1000       
   Water     9.03            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  19.8            1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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