ChemSpider 2D Image | AMCINAFIDE | C29H33FO6

AMCINAFIDE

  • Molecular FormulaC29H33FO6
  • Average mass496.567 Da
  • Monoisotopic mass496.226105 Da
  • ChemSpider ID10128578
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(4aS,4bR,5S,6aS,6bS,8R,9aR,10aS,10bS)-4b-Fluor-6b-glycoloyl-5-hydroxy-4a,6a,8-trimethyl-8-phenyl-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,8R,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-6b-(2-hydroxyacétyl)-4a,6a,8-triméthyl-8-phényl-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,8R,9aR,10aS,10bS)-4b-Fluoro-6b-glycoloyl-5-hydroxy-4a,6a,8-trimethyl-8-phenyl-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]
(R)-9-Fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione Cyclic 16,17-Acetal with 3-Acetophenone
[11b,16a(R)]-9-Fluoro-11,21-dihydroxy-16,17-((1-phenylethylidene)bis(oxy))pregna-1,4-diene-3,20-dione
2981
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4b-fluoro-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-6b-(2-hydroxyacetyl)-4a,6a,8-trimethyl-8-phenyl-, (4aS,4bR,5S,6aS,6bS,8R,9aR,10a S,10bS)- [ACD/Index Name]
7332-27-6 [RN]
AMCINAFIDE [USAN]
Amcinafide (USAN)

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

F0Q1D55E29 [DBID]
SQ 15112 [DBID]
D02887 [DBID]
UNII:F0Q1D55E29 [DBID]
UNII-F0Q1D55E29 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 650.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 347.2±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.68
ACD/KOC (pH 5.5): 2145.63
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.68
ACD/KOC (pH 7.4): 2145.61
Polar Surface Area: 93 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 367.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-016  (Modified Grain method)
    Subcooled liquid VP: 4.94E-014 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):  0.3463
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30918 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 :   5.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.717E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6440
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3208  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5640  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8823
 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):  6.59E-012 Pa (4.94E-014 mm Hg)
  Log Koa (Koawin est  ): 15.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+005 
       Octanol/air (Koa) model:  817 
   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 =  91.2616 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 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    :  37.9
      Log Koc:  1.579 

 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 = 1.659 (BCF = 45.62)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.182E+010  hours   (9.091E+008 days)
    Half-Life from Model Lake :  2.38E+011  hours   (9.917E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0219          2.48         1000       
   Water     6.29            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  2.12            3.89e+004    0          
     Persistence Time: 4.75e+003 hr




                    

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