ChemSpider 2D Image | Dicirenone | C26H36O5

Dicirenone

  • Molecular FormulaC26H36O5
  • Average mass428.561 Da
  • Monoisotopic mass428.256287 Da
  • ChemSpider ID8563314

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2'R,7R,8R,9S,10R,13S,14S)-ISOPROPYL 10,13-DIMETHYL-3,5'-DIOXO-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-HEXADECAHYDRO-3'H-SPIRO[CYCLOPENTA[A]PHENANTHRENE-17,2'-FURAN]-7-CARBOXYLATE
(7α,17α)-17-Hydroxy-3-oxopregn-4-ene-7,21-dicarboxylic acid γ-Lactone 1-Methylethyl Ester
17-Hydroxy-3-oxo-17a-pregn-4-ene-7a,21-dicarboxylic Acid g-Lactone Isopropyl Ester
3-(3-Oxo-7a-carboxyisopropyl-17b-hydroxy-4-androstene-17a-yl)propionic Acid g-Lactone
41020-79-5 [RN]
7α-carboxyisopropylspirolactone
Dicirenone [INN] [USAN] [Wiki]
Isopropyl (7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-carboxylate [ACD/IUPAC Name]
Isopropyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-carboxylate [ACD/IUPAC Name]
MFCD00867559
More...

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

5449 [DBID]
M8K306YKSX [DBID]
UNII:M8K306YKSX [DBID]
D03792 [DBID]
SC 26304 [DBID]
UNII-M8K306YKSX [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: 579.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 248.4±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.24
ACD/KOC (pH 5.5): 961.90
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.24
ACD/KOC (pH 7.4): 961.90
Polar Surface Area: 70 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 360.9±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) =  4.62
    Log Kow (Exper. database match) =  2.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  7.938
       log Kow used: 2.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.074E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (exp database)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3469
   Biowin2 (Non-Linear Model)     :   0.3680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8737  (months      )
   Biowin4 (Primary Survey Model) :   3.2048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6297
   Biowin6 (MITI Non-Linear Model):   0.2131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6948
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 10.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  0.00703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.36 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6815 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.297E+004
      Log Koc:  4.518 

 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 = 1.471 (BCF = 29.61)
       log Kow used: 2.82 (expkow database)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+006  hours   (8.954E+004 days)
    Half-Life from Model Lake : 2.344E+007  hours   (9.768E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0524          2.23         1000       
   Water     15.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.264           1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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