ChemSpider 2D Image | Flucloronide | C24H29Cl2FO5

Flucloronide

  • Molecular FormulaC24H29Cl2FO5
  • Average mass487.388 Da
  • Monoisotopic mass486.137604 Da
  • ChemSpider ID16735814

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

Flucloronide
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,5-Dichlor-12-fluor-6b-glycoloyl-4a,6a,8,8-tetramethyl-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,12S)-4b,5-Dichloro-12-fluoro-6b-(2-hydroxyacétyl)-4a,6a,8,8-tétraméthyl-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,12S)-4b,5-Dichloro-12-fluoro-6b-glycoloyl-4a,6a,8,8-tetramethyl-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]
(6a,11b,16a)-9,11-Dichloro-6-fluoro-21-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione
223-010-9 [EINECS]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4b,5-dichloro-12-fluoro-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-6b-(2-hydroxyacetyl)-4a,6a,8,8-tetramethyl-, (4aS,4bR,5S,6aS,6bS,9aR,10aS,10 bS,12S)- [ACD/Index Name]
2H-naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4b,5-dichloro-12-fluoro-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-6b-(2-hydroxyacetyl)-4a,6a,8,8-tetramethyl-, (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-
3693-39-8 [RN]
6a-Fluoro-9a,11b-dichloro-1,4-pregnadiene-16a,17,21-triol-3,20-dione 16,17-Acetonide
More...

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

2702 [DBID]
MG258KTA37 [DBID]
RS 2252 [DBID]
UNII:MG258KTA37 [DBID]
UNII-MG258KTA37 [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: 598.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.2±6.0 kJ/mol
Flash Point: 315.6±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.29
ACD/KOC (pH 5.5): 2929.52
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 489.29
ACD/KOC (pH 7.4): 2929.51
Polar Surface Area: 73 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 350.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-013  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  0.7453
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10157 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 :   3.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1493
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8128  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2416  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7056
 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):  4.81E-009 Pa (3.61E-011 mm Hg)
  Log Koa (Koawin est  ): 14.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  623 
       Octanol/air (Koa) model:  27.2 
   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 =  69.4615 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.848 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    :  85.33
      Log Koc:  1.931 

 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 = 2.522 (BCF = 332.5)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+008  hours   (1.612E+007 days)
    Half-Life from Model Lake : 4.222E+009  hours   (1.759E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0228          3.14         1000       
   Water     5.62            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  3.86            3.89e+004    0          
     Persistence Time: 5.22e+003 hr

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