ChemSpider 2D Image | (5?,17?)-androst-2-en-17-ol | C19H30O

(5?,17?)-androst-2-en-17-ol

  • Molecular FormulaC19H30O
  • Average mass274.441 Da
  • Monoisotopic mass274.229675 Da
  • ChemSpider ID216202
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5?,17?)-androst-2-en-17-ol
(5α,17β)-Androst-2-en-17-ol [ACD/IUPAC Name]
(5α,17β)-Androst-2-en-17-ol [German] [ACD/IUPAC Name]
(5α,17β)-Androst-2-én-17-ol [French] [ACD/IUPAC Name]
17β-Hydroxy-5α-androst-2-ene
2639-53-4 [RN]
5α-Androst-2-en-17β-ol
Androst-2-en-17-ol, (5α,17β)-
Androst-2-en-17-ol, (5α,17β)- [ACD/Index Name]
(5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MPJ6K01W2J [DBID]
Ba 2661 [DBID]
C15298 [DBID]
NSC60784 [DBID]
UNII:MPJ6K01W2J [DBID]
UNII-MPJ6K01W2J [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 374.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.9±6.0 kJ/mol
Flash Point: 156.5±20.1 °C
Index of Refraction: 1.540
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2617.31
ACD/KOC (pH 5.5): 9729.64
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2617.31
ACD/KOC (pH 7.4): 9729.64
Polar Surface Area: 20 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 264.4±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-007  (Modified Grain method)
    Subcooled liquid VP: 3.77E-006 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):  3.642
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   3.97E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.759E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4078
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4253
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7687
 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):  0.000503 Pa (3.77E-006 mm Hg)
  Log Koa (Koawin est  ): 8.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00597 
       Octanol/air (Koa) model:  3.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.00259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3483 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.486 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.531E+004
      Log Koc:  4.185 

 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 = 3.073 (BCF = 1184)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2445  hours   (101.9 days)
    Half-Life from Model Lake : 2.681E+004  hours   (1117 days)

 Removal In Wastewater Treatment:
    Total removal:              74.29  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.0324          0.94         1000       
   Water     12.5            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  23              8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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