ChemSpider 2D Image | (3S,5Z,7E,9xi,13alpha,14beta)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-one | C21H30O2

(3S,5Z,7E,9ξ,13α,14β)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-one

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID4944124

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,5Z,7E,9ξ,13α,14β)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-on [German] [ACD/IUPAC Name]
(3S,5Z,7E,9ξ,13α,14β)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-one [ACD/IUPAC Name]
(3S,5Z,7E,9ξ,13α,14β)-3-Hydroxy-9,10-sécoprégna-5,7,10-trién-20-one [French] [ACD/IUPAC Name]
Ethanone, 1-[(1S,3aR,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]- [ACD/Index Name]
20-Oxopregnacalciferol
3β-Hydroxy-9,10-secopregna-5,7,10(19)-triene-20-one
86120-56-1 [RN]
Ethanone, 1-(octahydro-4-((5-hydroxy-2-methylenecyclohexylidene)ethylidene)-7a-methyl-1H-inden-1-yl)-, (1S-(1α,3aβ,4E(1Z,5R*),7aα))-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.5±6.0 kJ/mol
Flash Point: 197.0±19.4 °C
Index of Refraction: 1.547
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1244.42
ACD/KOC (pH 5.5): 5714.47
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1244.42
ACD/KOC (pH 7.4): 5714.47
Polar Surface Area: 37 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 295.5±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-009  (Modified Grain method)
    Subcooled liquid VP: 8.54E-008 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):  0.8163
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.230E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5795
   Biowin2 (Non-Linear Model)     :   0.0748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3438
   Biowin6 (MITI Non-Linear Model):   0.0654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0523
 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):  1.14E-005 Pa (8.54E-008 mm Hg)
  Log Koa (Koawin est  ): 11.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.1165 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.545 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 Min
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4569
      Log Koc:  3.660 

 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 = 3.450 (BCF = 2816)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.489E+004  hours   (2704 days)
    Half-Life from Model Lake : 7.081E+005  hours   (2.95E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00293         0.108        1000       
   Water     8.2             900          1000       
   Soil      49.5            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement