ChemSpider 2D Image | (1aR,5aR,5bS,7aS,8R,10aS,10bR,10cS)-5a,7a-Dimethyl-4,5,5a,5b,6,7,7a,9,10,10a,10b,10c-dodecahydro-3'H-spiro[cyclopenta[1,2]phenanthro[9,10-b]oxirene-8,2'-furan]-3,5'(1aH,4'H)-dione | C22H28O4

(1aR,5aR,5bS,7aS,8R,10aS,10bR,10cS)-5a,7a-Dimethyl-4,5,5a,5b,6,7,7a,9,10,10a,10b,10c-dodecahydro-3'H-spiro[cyclopenta[1,2]phenanthro[9,10-b]oxirene-8,2'-furan]-3,5'(1aH,4'H)-dione

  • Molecular FormulaC22H28O4
  • Average mass356.455 Da
  • Monoisotopic mass356.198761 Da
  • ChemSpider ID140242

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,5aR,5bS,7aS,8R,10aS,10bR,10cS)-5a,7a-Dimethyl-4,5,5a,5b,6,7,7a,9,10,10a,10b,10c-dodecahydro-3'H-spiro[cyclopenta[1,2]phenanthro[9,10-b]oxirene-8,2'-furan]-3,5'(1aH,4'H)-dione [ACD/IUPAC Name]
Spiro[8H-cyclopenta[1,2]phenanthro[9,10-b]oxirene-8,2'(5'H)-furan]-3,5'(4H)-dione, 1a,3',4',5,5a,5b,6,7,7a,9,10,10a,10b,10c-tetradecahydro-5a,7a-dimethyl-, (1aR,5aR,5bS,7aS,8R,10aS,10bR,10cS)- [ACD/Index Name]
114577-01-4 [RN]
6,7-Epoxycanrenone
6-α,7-α-Epoxy-17-α-hydroxy-3-oxopregn-4-ene-21-carboxylic acid γ-lactone
6-α,7-α-Epoxy-canrenone
Pregn-4-ene-21-carboxylic acid, 6,7-epoxy-17-hydroxy-3-oxo, γ-lactone, (6-α,7-α,17-α)-
Pregn-4-ene-21-carboxylic acid, 6,7-epoxy-17-hydroxy-3-oxo-,γ-lactone, (6α,7α,17α)-

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

BRN 5136576 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 242.8±30.2 °C
Index of Refraction: 1.592
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.88
ACD/KOC (pH 5.5): 216.80
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.88
ACD/KOC (pH 7.4): 216.80
Polar Surface Area: 56 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 280.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  102.1
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6273 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -8.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1403
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8841  (months      )
   Biowin4 (Primary Survey Model) :   3.0701  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5445
   Biowin6 (MITI Non-Linear Model):   0.1107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6394
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 10.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.00399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8335 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2426
      Log Koc:  3.385 

 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 = 0.872 (BCF = 7.453)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.699E+006  hours   (2.791E+005 days)
    Half-Life from Model Lake : 7.309E+007  hours   (3.045E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.00718         2.32         1000       
   Water     22.8            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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