ChemSpider 2D Image | (3S,8R,10R,13S,17R)-10,13-Dimethyl-5'-oxo-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3-yl acetate | C24H32O4

(3S,8R,10R,13S,17R)-10,13-Dimethyl-5'-oxo-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3-yl acetate

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID17466681

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3S,8R,10R,13S,17R)-10,13-Dimethyl-5'-oxo-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3-yl acetate [ACD/IUPAC Name]
Spiro[17H-cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-5'-one, 3-(acetyloxy)-1,2,3,3',4',8,9,10,11,12,13,14,15,16-tetradecahydro-10,13-dimethyl-, (3S,8R,10R,13S,17R)- [ACD/Index Name]
(2'R,3S,8R,10R,13S)-10,13-dimethyl-5'-oxo-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3-yl acetate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 269.5±28.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 106.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.89
    ACD/KOC (pH 5.5): 1560.05
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.89
    ACD/KOC (pH 7.4): 1560.05
    Polar Surface Area: 53 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 46.5±5.0 dyne/cm
    Molar Volume: 324.5±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-007 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):  0.01648
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.658E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -4.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3611
   Biowin2 (Non-Linear Model)     :   0.6313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9935  (months      )
   Biowin4 (Primary Survey Model) :   3.2906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6859
   Biowin6 (MITI Non-Linear Model):   0.2754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0845
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 10.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6434 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.157E+005
      Log Koc:  5.063 

 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 = 4.137 (BCF = 1.371e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1018  hours   (42.42 days)
    Half-Life from Model Lake : 1.127E+004  hours   (469.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.0055          0.483        1000       
   Water     2.3             1.44e+003    1000       
   Soil      34.1            2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

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