ChemSpider 2D Image | 2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11,12-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoe thyl formate | C25H33FO7

2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11,12-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoe thyl formate

  • Molecular FormulaC25H33FO7
  • Average mass464.524 Da
  • Monoisotopic mass464.221039 Da
  • ChemSpider ID8654977

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluor-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11,12-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoet hylformiat [German] [ACD/IUPAC Name]
2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11,12-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoe thyl formate [ACD/IUPAC Name]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4b-fluoro-6b-[2-(formyloxy)acetyl]-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-5-hydroxy-4a,6a,8,8-tetramethyl-, (4aS,4bR,5S,6aS,6bS,9aR, 10aS,10bS)- [ACD/Index Name]
Formiate de 2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-4a,6a,8,8-tétraméthyl-2-oxo-2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11,12-tétradécahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-6b -yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
160512-82-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 304.4±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 114.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.74
ACD/KOC (pH 5.5): 578.47
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.74
ACD/KOC (pH 7.4): 578.46
Polar Surface Area: 99 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 353.3±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-013  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  24.71
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  963.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -13.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7414
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3499  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7048  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6543
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7568
 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):  7.49E-009 Pa (5.62E-011 mm Hg)
  Log Koa (Koawin est  ): 16.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  400 
       Octanol/air (Koa) model:  7.19E+003 
   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 = 127.8279 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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]:
  Total Kb for pH > 8 at 25 deg C :  2.451E+002  L/mol-sec
  Kb Half-Life at pH 8:      47.135  minutes
  Kb Half-Life at pH 7:       7.856  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.282 (BCF = 19.15)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.071E+012  hours   (1.696E+011 days)
    Half-Life from Model Lake : 4.441E+013  hours   (1.85E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       1.95e-005       1.85         1000       
   Water     11.2            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  0.116           3.89e+004    0          
     Persistence Time: 4.97e+003 hr

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