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Search term: MF = 'C_{21}H_{36}O_{2}'

ChemSpider 2D Image | 3-ethyl-5?-androstane-3?,17?-diol | C21H36O2

3-ethyl-5?-androstane-3?,17?-diol

  • Molecular FormulaC21H36O2
  • Average mass320.509 Da
  • Monoisotopic mass320.271515 Da
  • ChemSpider ID205890
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3α,5α,17β)-3-Ethylandrostan-3,17-diol [German] [ACD/IUPAC Name]
(3α,5α,17β)-3-Ethylandrostane-3,17-diol [ACD/IUPAC Name]
(3α,5α,17β)-3-Éthylandrostane-3,17-diol [French] [ACD/IUPAC Name]
10148-99-9 [RN]
3-ethyl-5?-androstane-3?,17?-diol
3-Ethyl-5α-androstane-3α,17β-diol
Androstane-3,17-diol, 3-ethyl-, (3α,5α,17β)- [ACD/Index Name]
(3R,5S,8R,9S,10S,13S,14S,17S)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
3-ETHYL-5α-ANDROSTANE-3α,17β-DIOL

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

X79WYT048C [DBID]
C15198 [DBID]
NSC37852 [DBID]
UNII:X79WYT048C [DBID]
UNII-X79WYT048C [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±6.0 kJ/mol
Flash Point: 188.7±15.8 °C
Index of Refraction: 1.532
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1359.86
ACD/KOC (pH 5.5): 6089.12
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1359.86
ACD/KOC (pH 7.4): 6089.12
Polar Surface Area: 40 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 304.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  0.575
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.944 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:   3.70E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.285
      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)    :   0.4130
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1294
 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):  9.43E-006 Pa (7.07E-008 mm Hg)
  Log Koa (Koawin est  ): 9.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  0.000473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.0365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6512 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2186
      Log Koc:  3.340 

 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 = 3.095 (BCF = 1244)
       log Kow used: 4.93 (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:              75.37  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.69  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       0.0948          6.16         1000       
   Water     8.6             1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 2.35e+003 hr




                    

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