ChemSpider 2D Image | Pregn-5-ene-3,20-dione, 17-hydroxy-, cyclic 3,20-bis(1,2-ethanediyl acetal) | C25H38O5

Pregn-5-ene-3,20-dione, 17-hydroxy-, cyclic 3,20-bis(1,2-ethanediyl acetal)

  • Molecular FormulaC25H38O5
  • Average mass418.566 Da
  • Monoisotopic mass418.271912 Da
  • ChemSpider ID92490

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-ol [ACD/IUPAC Name]
Pregn-5-ene-3,20-dione, 17-hydroxy-, cyclic 3,20-bis(1,2-ethanediyl acetal)
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-ol, 1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-, (8R,9S,10R,13S,14S,17R)- [ACD/Index Name]
(2S)-2-Methyl-1-butanamine [ACD/IUPAC Name]
(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
17-hydroxypregn-5-ene-3,20-dione cyclic bis(ethylene acetal)
34985-37-0 [RN]
Pregn-5-ene-3,20-dione,17-hydroxy-, cyclic bis(1,2-ethanediyl acetal) (9CI)
Pregn-5-ene-3,20-dione,17-hydroxy-,cyclic bis(1,2-ethanediyl acetal)(9ci)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 277.6±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 113.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 782.81
ACD/KOC (pH 5.5): 4100.90
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 782.81
ACD/KOC (pH 7.4): 4100.90
Polar Surface Area: 57 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 344.4±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.61E-009 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):  0.02067
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.422E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -10.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7608
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1789  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4377  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4981
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 17.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  3.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6973 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.36
      Log Koc:  1.627 

 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 = 4.318 (BCF = 2.079e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.143E+009  hours   (8.929E+007 days)
    Half-Life from Model Lake : 2.338E+010  hours   (9.74E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.000363        1.28         1000       
   Water     0.812           4.32e+003    1000       
   Soil      54.6            8.64e+003    1000       
   Sediment  44.6            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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