ChemSpider 2D Image | Spiro(estr-4-ene-17,2'(3'H)-furan)-3-one, 4',5'-dihydro-, (17beta)- | C21H30O2

Spiro(estr-4-ene-17,2'(3'H)-furan)-3-one, 4',5'-dihydro-, (17β)-

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID140153
  • 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)-13-Methyl-1,4',5',6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3(2H)-one [ACD/IUPAC Name]
Spiro(estr-4-ene-17,2'(3'H)-furan)-3-one, 4',5'-dihydro-, (17β)-
Spiro[17H-cyclopenta[a]phenanthrene-17,2'(3'H)-furan]-3(2H)-one, 1,4',5',6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-13-methyl-, (8R,9S,10R,13S,14S,17R)- [ACD/Index Name]
(17R)-4',5'-Dihydrospiro[estr-4-ene-17,2'(3'H)-furan]-3-one
1235-13-8 [RN]
19-Norspiroxenone
2',3'-α-Tetrahydrofuran-2'-spiro-17-(estr-4-en-3-one)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3349120/
L 586.153
Spiro(estr-4-ene-17,2'(3'H)-furan)-3-one, 4',5'-dihydro-, (17R)-

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

BRN 1390059 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 196.6±22.3 °C
Index of Refraction: 1.562
Molar Refractivity: 90.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 262.40
ACD/KOC (pH 5.5): 1875.43
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 262.40
ACD/KOC (pH 7.4): 1875.43
Polar Surface Area: 26 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 279.3±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.06776
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14903 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.977E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -5.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1106
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0488  (months      )
   Biowin4 (Primary Survey Model) :   3.0552  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3044
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7970
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 11.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.0828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6823 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 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): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07E+004
      Log Koc:  4.029 

 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 = 3.964 (BCF = 9214)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+004  hours   (520 days)
    Half-Life from Model Lake : 1.363E+005  hours   (5679 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.0158          1.4          1000       
   Water     2.8             1.44e+003    1000       
   Soil      37.2            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 3.92e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement