ChemSpider 2D Image | (5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-Dimethyltetradecahydro-2'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-3',2''-[1,3]dioxolane] | C23H36O4

(5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-Dimethyltetradecahydro-2'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-3',2''-[1,3]dioxolane]

  • Molecular FormulaC23H36O4
  • Average mass376.530 Da
  • Monoisotopic mass376.261353 Da
  • ChemSpider ID9501323

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-Dimethyltetradecahydro-2'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-3',2''-[1,3]dioxolane] [ACD/IUPAC Name]
Dispiro[1,3-dioxolane-2,17'-[3H]cyclopenta[a]phenanthrene-3'(2'H),2''-[1,3]dioxolane], tetradecahydro-10',13'-dimethyl-, (5'S,8'R,9'S,10'S,13'S,14'S)- [ACD/Index Name]
17921-27-6 [RN]

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

ZINC04083906 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 120.6±31.4 °C
    Index of Refraction: 1.554
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 547.51
    ACD/KOC (pH 5.5): 3175.01
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 547.51
    ACD/KOC (pH 7.4): 3175.01
    Polar Surface Area: 37 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 44.8±5.0 dyne/cm
    Molar Volume: 321.8±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-007  (Modified Grain method)
    Subcooled liquid VP: 8.27E-006 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):  0.07605
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -6.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5569
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4839  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6518  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1753
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0914
 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):  0.0011 Pa (8.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0895 
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9999 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.1
      Log Koc:  2.482 

 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 = 3.582 (BCF = 3823)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+005  hours   (5669 days)
    Half-Life from Model Lake : 1.484E+006  hours   (6.185E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00816         5.13         1000       
   Water     2.06            4.32e+003    1000       
   Soil      66.2            8.64e+003    1000       
   Sediment  31.8            3.89e+004    0          
     Persistence Time: 9.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement