ChemSpider 2D Image | 3-Hydroxy-3,3a,5b-trimethyl-1,2,3,3a,4,5,5a,5b,6,7,10a,10b-dodecahydro-8H-spiro[cyclopenta[a]fluorene-10,1'-cyclopropan]-8-one | C21H30O2

3-Hydroxy-3,3a,5b-trimethyl-1,2,3,3a,4,5,5a,5b,6,7,10a,10b-dodecahydro-8H-spiro[cyclopenta[a]fluorene-10,1'-cyclopropan]-8-one

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID4937436

More details:

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

3-Hydroxy-3,3a,5b-trimethyl-1,2,3,3a,4,5,5a,5b,6,7,10a,10b-dodecahydro-8H-spiro[cyclopenta[a]fluorene-10,1'-cyclopropan]-8-one [ACD/IUPAC Name]
Spiro[cyclopenta[a]fluorene-10(8H),1'-cyclopropan]-8-one, 1,2,3,3a,4,5,5a,5b,6,7,10a,10b-dodecahydro-3-hydroxy-3,3a,5b-trimethyl- [ACD/Index Name]
Spiro(cyclopropane-1,6'-b-norandrost(4')en)-3'-one, 17'b-hydroxy-17-methyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±6.0 kJ/mol
Flash Point: 193.4±21.3 °C
Index of Refraction: 1.582
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 495.85
ACD/KOC (pH 5.5): 2957.55
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 495.85
ACD/KOC (pH 7.4): 2957.55
Polar Surface Area: 37 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 270.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  12.78
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1767 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 :   2.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.060E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -6.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1311
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3674
   Biowin6 (MITI Non-Linear Model):   0.0736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0467
 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):  3.36E-005 Pa (2.52E-007 mm Hg)
  Log Koa (Koawin est  ): 10.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0893 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0556 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3719
      Log Koc:  3.570 

 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 = 2.373 (BCF = 235.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.789E+005  hours   (1.579E+004 days)
    Half-Life from Model Lake : 4.134E+006  hours   (1.722E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0116          2.58         1000       
   Water     5.15            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  2.15            3.89e+004    0          
     Persistence Time: 5.98e+003 hr

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