ChemSpider 2D Image | (3alpha,5beta)-3-[(4-Acetylphenyl)ethynyl]-3-hydroxypregnan-20-one | C31H40O3

(3α,5β)-3-[(4-Acetylphenyl)ethynyl]-3-hydroxypregnan-20-one

  • Molecular FormulaC31H40O3
  • Average mass460.647 Da
  • Monoisotopic mass460.297760 Da
  • ChemSpider ID9012981

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,5β)-3-[(4-Acetylphenyl)ethinyl]-3-hydroxypregnan-20-on [German] [ACD/IUPAC Name]
(3α,5β)-3-[(4-Acetylphenyl)ethynyl]-3-hydroxypregnan-20-one [ACD/IUPAC Name]
(3α,5β)-3-[(4-Acétylphényl)éthynyl]-3-hydroxyprégnan-20-one [French] [ACD/IUPAC Name]
Pregnan-20-one, 3-[2-(4-acetylphenyl)ethynyl]-3-hydroxy-, (3α,5β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 331.7±23.8 °C
Index of Refraction: 1.585
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19409.91
ACD/KOC (pH 5.5): 40827.55
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19409.87
ACD/KOC (pH 7.4): 40827.46
Polar Surface Area: 54 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 400.2±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-014  (Modified Grain method)
    Subcooled liquid VP: 7.17E-012 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):  0.06919
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78124 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 :   2.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -11.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0099
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6784  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0543
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5333
 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):  9.56E-010 Pa (7.17E-012 mm Hg)
  Log Koa (Koawin est  ): 16.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+003 
       Octanol/air (Koa) model:  1.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6703 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.048 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.399E+005
      Log Koc:  5.146 

 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 = 2.766 (BCF = 583.4)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.712E+009  hours   (2.38E+008 days)
    Half-Life from Model Lake : 6.231E+010  hours   (2.596E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0142          4.07         1000       
   Water     2.22            4.32e+003    1000       
   Soil      61.5            8.64e+003    1000       
   Sediment  36.3            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

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