ChemSpider 2D Image | Isopropyl (7R,8R,9S,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,17-decahydro-3H-cyclopenta[a]phenanthrene-7-carboxylate | C26H36O5

Isopropyl (7R,8R,9S,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,17-decahydro-3H-cyclopenta[a]phenanthrene-7-carboxylate

  • Molecular FormulaC26H36O5
  • Average mass428.561 Da
  • Monoisotopic mass428.256287 Da
  • ChemSpider ID2297819
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(7R,8R,9S,10R,13S,14S)-17-Hydroxy-17-(3-hydroxypropyl)-10,13-diméthyl-3-oxo-6,7,8,9,10,11,12,13,14,17-décahydro-3H-cyclopenta[a]phénanthrène-7-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl (7R,8R,9S,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,17-decahydro-3H-cyclopenta[a]phenanthrene-7-carboxylate [ACD/IUPAC Name]
Isopropyl-(7R,8R,9S,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,17-decahydro-3H-cyclopenta[a]phenanthren-7-carboxylat [German] [ACD/IUPAC Name]
17-Hydroxy-3-oxo-17α-pregn-4-ene-7α,21-dicarboxylic acid, γ-lactone, isopropyl ester
3-(3-Oxo-7α-carboxyisopropyl-17β-hydroxy-4-androstene-17α yl)propionic acid γ lactone
41020-79-5 [RN]
Dicirenona [Spanish]
Dicirenone [USAN:INN] [INN] [USAN]
Dicirenonum [Latin]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 568.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 186.5±23.6 °C
Index of Refraction: 1.577
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.53
ACD/KOC (pH 5.5): 1666.76
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.53
ACD/KOC (pH 7.4): 1666.76
Polar Surface Area: 84 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 358.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.2E-011 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):  1.739
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.954E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3315
   Biowin2 (Non-Linear Model)     :   0.0292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8934  (months      )
   Biowin4 (Primary Survey Model) :   3.1053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5017
   Biowin6 (MITI Non-Linear Model):   0.0592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2299
 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):  1.6E-009 Pa (1.2E-011 mm Hg)
  Log Koa (Koawin est  ): 14.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+003 
       Octanol/air (Koa) model:  44.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9309 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.450000 E-17 cm3/molecule-sec
      Half-Life =     0.468 Days (at 7E11 mol/cm3)
      Half-Life =     11.226 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  584.7
      Log Koc:  2.767 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.442E-005  L/mol-sec
  Kb Half-Life at pH 8:     899.274  years  
  Kb Half-Life at pH 7:    8992.740  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.066 (BCF = 116.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+009  hours   (9.675E+007 days)
    Half-Life from Model Lake : 2.533E+010  hours   (1.055E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0384          1.73         1000       
   Water     13.1            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  1.41            1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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