ChemSpider 2D Image | (5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-yl benzoate | C28H38O4

(5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-yl benzoate

  • Molecular FormulaC28H38O4
  • Average mass438.599 Da
  • Monoisotopic mass438.277008 Da
  • ChemSpider ID17467968

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-yl benzoate [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-ol, hexadecahydro-10,13-dimethyl-, benzoate, (5S,8R,9S,10S,13S,14S,17S)- [ACD/Index Name]
[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
1029697-74-2 [RN]
MolPort-002-528-804
STOCK1N-56479
ZINC08788968

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 227.6±23.2 °C
    Index of Refraction: 1.575
    Molar Refractivity: 123.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.26
    ACD/LogD (pH 5.5): 6.48
    ACD/BCF (pH 5.5): 49281.20
    ACD/KOC (pH 5.5): 79543.24
    ACD/LogD (pH 7.4): 6.48
    ACD/BCF (pH 7.4): 49281.20
    ACD/KOC (pH 7.4): 79543.24
    Polar Surface Area: 45 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 47.6±5.0 dyne/cm
    Molar Volume: 374.1±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-010  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  0.001744
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.618E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -5.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4055
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2779
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0503
 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):  8.64E-006 Pa (6.48E-008 mm Hg)
  Log Koa (Koawin est  ): 12.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1439 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.848E+004
      Log Koc:  4.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.769 (BCF = 5.875e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+004  hours   (784.9 days)
    Half-Life from Model Lake : 2.057E+005  hours   (8570 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0186          5.82         1000       
   Water     0.796           4.32e+003    1000       
   Soil      43.4            8.64e+003    1000       
   Sediment  55.8            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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