ChemSpider 2D Image | MFCD00271317 | C21H30O2

MFCD00271317

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID96678
  • defined stereocentres - 7 of 7 defined stereocentres


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

(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
(3β,17α)-Pregn-5-en-20-in-3,17-diol [German] [ACD/IUPAC Name]
(3β,17α)-Pregn-5-en-20-yne-3,17-diol [ACD/IUPAC Name]
(3β,17α)-Prégn-5-én-20-yne-3,17-diol [French] [ACD/IUPAC Name]
17α-Pregn-5-en-20-yne-3β,17β-diol
Androst-5-ene-3β,17β-diol, 17-ethynyl-
Ethynylandrostenediol
MFCD00271317
Pregn-5-en-20-yne-3,17-diol, (3β,17α)-
Pregn-5-en-20-yne-3,17-diol, (3β,17α)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03881628 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 442.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±6.0 kJ/mol
    Flash Point: 197.7±23.3 °C
    Index of Refraction: 1.580
    Molar Refractivity: 91.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 794.70
    ACD/KOC (pH 5.5): 4145.40
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 794.70
    ACD/KOC (pH 7.4): 4145.39
    Polar Surface Area: 40 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 49.9±5.0 dyne/cm
    Molar Volume: 275.2±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) =  4.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  409.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  169.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
        Subcooled liquid VP: 4.04E-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):  3.367
           log Kow used: 4.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  121.87 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Propargyl Alc-hindered
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.38E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.573E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.07  (KowWin est)
      Log Kaw used:  -5.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.319
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2048
       Biowin2 (Non-Linear Model)     :   0.0040
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0278  (months      )
       Biowin4 (Primary Survey Model) :   3.0632  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3552
       Biowin6 (MITI Non-Linear Model):   0.0517
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0688
     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):  5.39E-006 Pa (4.04E-008 mm Hg)
      Log Koa (Koawin est  ): 9.319
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.557 
           Octanol/air (Koa) model:  0.000512 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.953 
           Mackay model           :  0.978 
           Octanol/air (Koa) model:  0.0393 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 125.9659 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.019 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.718 Hrs
       Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2229
          Log Koc:  3.348 
    
     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 = 2.435 (BCF = 272.3)
           log Kow used: 4.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       7525  hours   (313.6 days)
        Half-Life from Model Lake : 8.224E+004  hours   (3427 days)
    
     Removal In Wastewater Treatment:
        Total removal:              33.37  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.01  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       0.0339          1.32         1000       
       Water     12.9            1.44e+003    1000       
       Soil      82.5            2.88e+003    1000       
       Sediment  4.58            1.3e+004     0          
         Persistence Time: 1.74e+003 hr
    
    
    
    
                        

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