ChemSpider 2D Image | acrocinonide | C24H29FO6

acrocinonide

  • Molecular FormulaC24H29FO6
  • Average mass432.482 Da
  • Monoisotopic mass432.194824 Da
  • ChemSpider ID9918233

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(11b,16a)-9-Fluoro-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic acetal with Acroleine
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluor-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-8-vinyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-on [German] [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-6b-(2-hydroxyacétyl)-4a,6a-diméthyl-8-vinyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodécahydro-2H-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-2-one [French] [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-8-vinyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one [ACD/IUPAC Name]
28971-58-6 [RN]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 8-ethenyl-4b-fluoro-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-6b-(2-hydroxyacetyl)-4a,6a-dimethyl-, (4aS,4bR,5S,6aS,6bS,9aR,10aS,10b S)- [ACD/Index Name]
acrocinonida [Spanish] [INN]
acrocinonide [INN]
acrocinonide [French] [INN]
acrocinonidum [Latin] [INN]
More...

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

3210 [DBID]
67N58AU0IZ [DBID]
UNII:67N58AU0IZ [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 580.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 304.8±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.37
ACD/KOC (pH 5.5): 499.80
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.36
ACD/KOC (pH 7.4): 499.80
Polar Surface Area: 93 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 320.3±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-014  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  46.91
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.345E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -10.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5577
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6526  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5025
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3907
 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):  9.93E-010 Pa (7.45E-012 mm Hg)
  Log Koa (Koawin est  ): 12.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+003 
       Octanol/air (Koa) model:  0.637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3341 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.512500 E-17 cm3/molecule-sec
      Half-Life =     0.456 Days (at 7E11 mol/cm3)
      Half-Life =     10.947 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    :  10
      Log Koc:  1.000 

 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 = 0.754 (BCF = 5.67)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+009  hours   (6.931E+007 days)
    Half-Life from Model Lake : 1.815E+010  hours   (7.561E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0449          1.82         1000       
   Water     31.1            4.32e+003    1000       
   Soil      68.8            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 1.69e+003 hr

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