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


More details:






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

(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
(8s,13s,14s)-13-methyl-1,2,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2-[1,3]dioxolan]-17(4h)-one
(8S,13S,14S)-13-Methyl-1,2,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(4H)-one
More...

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

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




                    

Click to predict properties on the Chemicalize site






Advertisement