ChemSpider 2D Image | Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal) | C20H26O3

Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID5429226
  • defined stereocentres - 3 of 3 defined stereocentres


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

(3aS,3bS,11aS)-11a-methyl-1,2,3,3a,3b,4,5,6,8,9,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-7,2'-[1,3]dioxolan]-1-one
(8S,13S,14S)-13-Methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one [ACD/IUPAC Name]
427-230-8 [EINECS]
5571-36-8 [RN]
Estra-5(10),9(11)-diene-3,17-dione cyclic 3-(1,2-ethanediyl acetal)
Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
L E5 B666 FV OX AU- M BUTJ E1 O-& BT5OXOTJ &&estra [WLN]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one, 1,4,6,7,8,12,13,14,15,16-decahydro-13-methyl-, (8S,13S,14S)- [ACD/Index Name]
(10'S,11'S,15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2'(7')-dien-14'-one
(3aS,3bS,11aS)-11a-methyl-2,3,3a,3b,4,5,6,8,9,11-decahydrospiro[cyclopenta[a]phenanthrene-7,2'-[1,3]dioxolan]-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04026276 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 241.3±15.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 87.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.08
    ACD/KOC (pH 5.5): 1426.73
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.08
    ACD/KOC (pH 7.4): 1426.73
    Polar Surface Area: 36 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 46.6±5.0 dyne/cm
    Molar Volume: 261.0±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) =  4.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  404.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  162.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.16E-007  (Modified Grain method)
        Subcooled liquid VP: 1.59E-005 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):  2.382
           log Kow used: 4.25 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.8071 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.12E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.070E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.25  (KowWin est)
      Log Kaw used:  -5.774  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.024
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4579
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0403  (months      )
       Biowin4 (Primary Survey Model) :   3.0455  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2614
       Biowin6 (MITI Non-Linear Model):   0.0483
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0131
     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):  0.00212 Pa (1.59E-005 mm Hg)
      Log Koa (Koawin est  ): 10.024
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00142 
           Octanol/air (Koa) model:  0.00259 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0486 
           Mackay model           :  0.102 
           Octanol/air (Koa) model:  0.172 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 322.8233 E-12 cm3/molecule-sec
          Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    23.856 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
          Half-Life =     0.001 Days (at 7E11 mol/cm3)
          Half-Life =      1.650 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  570.6
          Log Koc:  2.756 
    
     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 = 2.571 (BCF = 372.2)
           log Kow used: 4.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.52E+004  hours   (1050 days)
        Half-Life from Model Lake : 2.751E+005  hours   (1.146E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              42.58  percent
        Total biodegradation:        0.42  percent
        Total sludge adsorption:    42.16  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       0.000742        0.0266       1000       
       Water     12.8            1.44e+003    1000       
       Soil      80.2            2.88e+003    1000       
       Sediment  7.03            1.3e+004     0          
         Persistence Time: 1.72e+003 hr
    
    
    
    
                        

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