ChemSpider 2D Image | 2-{(2R,10R,11S,12S,14S,15R)-12-Hydroxy-10,14-dimethyl-7-oxo-17-[(1E)-1-propen-1-yl]-16,18-dioxapentacyclo[13.3.2.0~1,14~.0~2,11~.0~5,10~]icos-5-en-15-yl}-2-oxoethyl acetate | C27H36O7

2-{(2R,10R,11S,12S,14S,15R)-12-Hydroxy-10,14-dimethyl-7-oxo-17-[(1E)-1-propen-1-yl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl}-2-oxoethyl acetate

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID4952658

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

1,4a-Ethano-4aH-phenanthro[1,2-d][1,3]dioxin-8(6H)-one, 1-[2-(acetyloxy)acetyl]-1,4b,5,9,10,10a,10b,11,12,12a-decahydro-11-hydroxy-10a,12a-dimethyl-3-[(1E)-1-propen-1-yl]-, (1R,4bR,10aR,10bS,11S,12aS) - [ACD/Index Name]
2-{(2R,10R,11S,12S,14S,15R)-12-Hydroxy-10,14-dimethyl-7-oxo-17-[(1E)-1-propen-1-yl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl}-2-oxoethyl acetate [ACD/IUPAC Name]
2-{(2R,10R,11S,12S,14S,15R)-12-Hydroxy-10,14-dimethyl-7-oxo-17-[(1E)-1-propen-1-yl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl}-2-oxoethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-{(2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-diméthyl-7-oxo-17-[(1E)-1-propén-1-yl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-én-15-yl}-2-oxoéthyle [French] [ACD/IUPAC Name]
28202-60-0 [RN]
Crotonaldehyde, cyclic 14,17-acetal with 11β,14,17,21-tetrahydroxypregn-4-ene-3,20-dione 21-acetate
Pregn-4-ene-3,20-dione, 11β,14,17,21-tetrahydroxy-, cyclic 14,17-acetal with crotonaldehyde, 21-acetate
Pregn-4-ene-3,20-dione, 21-(acetyloxy)-14,17-(2-butenylidenebis(oxy))-11-hydroxy-, (11β)-
PREGN-4-ENE-3,20-DIONE,11SS,14,17,21-TETRAHYDROXY-,CYCLIC 14,17-ACETAL WITH CROTONALDEHYDE,21-ACETATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 199.1±25.0 °C
Index of Refraction: 1.576
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.83
ACD/KOC (pH 5.5): 1070.18
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.83
ACD/KOC (pH 7.4): 1070.18
Polar Surface Area: 99 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 373.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-014  (Modified Grain method)
    Subcooled liquid VP: 4.98E-012 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):  1.57
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -14.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5613
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5775
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6897
 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):  6.64E-010 Pa (4.98E-012 mm Hg)
  Log Koa (Koawin est  ): 18.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+003 
       Octanol/air (Koa) model:  3.76E+005 
   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 = 182.3969 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 189.9969 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.676 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.137500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  19.64
      Log Koc:  1.293 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.315 (BCF = 206.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.57E+012  hours   (3.987E+011 days)
    Half-Life from Model Lake : 1.044E+014  hours   (4.35E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       6.28e-005       0.817        1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.44            3.89e+004    0          
     Persistence Time: 8e+003 hr

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