ChemSpider 2D Image | amcinafal | C26H35FO6

amcinafal

  • Molecular FormulaC26H35FO6
  • Average mass462.551 Da
  • Monoisotopic mass462.241760 Da
  • ChemSpider ID8565057

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11b,16a)-9-Fluoro-11,21-dihydroxy-16,17-((1-ethylpropylidene)bis(oxy))pregna-1,4-diene-3,20-dione
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-8,8-Diethyl-4b-fluor-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-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)-8,8-Diéthyl-4b-fluoro-5-hydroxy-6b-(2-hydroxyacétyl)-4a,6a-diméthyl-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-on e [French] [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-8,8-Diethyl-4b-fluoro-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-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]
223-497-8 [EINECS]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 8,8-diethyl-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,1 0bS)- [ACD/Index Name]
2H-naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 8,8-diethyl-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,10bS)-
3924-70-7 [RN]
9-Fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione Cyclic 16,17-Acetal with 3-Pentanone
9-Fluoro-11β,16α,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with 3-pentanone
More...

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

2982 [DBID]
68LRV63XNE [DBID]
SQ 15102 [DBID]
D02886 [DBID]
UNII:68LRV63XNE [DBID]
UNII-68LRV63XNE [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: 595.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.9±6.0 kJ/mol
Flash Point: 314.2±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.57
ACD/KOC (pH 5.5): 1284.08
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.57
ACD/KOC (pH 7.4): 1284.07
Polar Surface Area: 93 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 357.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.9048
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.399E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7559
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3740  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6082  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5493
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6510
 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):  2.63E-010 Pa (1.97E-012 mm Hg)
  Log Koa (Koawin est  ): 13.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3624 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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 = 2.129 (BCF = 134.5)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.279E+008  hours   (3.033E+007 days)
    Half-Life from Model Lake :  7.94E+009  hours   (3.308E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0222          2.43         1000       
   Water     6.71            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  1.17            3.89e+004    0          
     Persistence Time: 4.6e+003 hr

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