ChemSpider 2D Image | 1-[(4aS,5S,6aS,6bS,9aS,10aS,10bS)-2-Chloro-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,9a,10,10a,10b,11-decahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-hydroxyethanone | C24H30ClFO5

1-[(4aS,5S,6aS,6bS,9aS,10aS,10bS)-2-Chloro-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,9a,10,10a,10b,11-decahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-hydroxyethanone

  • Molecular FormulaC24H30ClFO5
  • Average mass452.943 Da
  • Monoisotopic mass452.176575 Da
  • ChemSpider ID119670
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

1-[(4aS,5S,6aS,6bS,9aS,10aS,10bS)-2-Chlor-4b-fluor-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,9a,10,10a,10b,11-decahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-hydroxyethanon [German] [ACD/IUPAC Name]
1-[(4aS,5S,6aS,6bS,9aS,10aS,10bS)-2-Chloro-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,9a,10,10a,10b,11-decahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-hydroxyethanone [ACD/IUPAC Name]
1-[(4aS,5S,6aS,6bS,9aS,10aS,10bS)-2-Chloro-4b-fluoro-5-hydroxy-4a,6a,8,8-tétraméthyl-4a,4b,5,6,6a,9a,10,10a,10b,11-décahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-6b-yl]-2-hydroxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(4aS,5S,6aS,6bS,9aS,10aS,10bS)-2-chloro-4b-fluoro-4a,4b,5,6,6a,9a,10,10a,10b,11-decahydro-5-hydroxy-4a,6a,8,8-tetramethyl-6bH-naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-hydroxy- [ACD/Index Name]
1-(3,5-difluoro-2-hydroxy-phenyl)ethanone
3-Chlorotriamcinolone 16,17-acetonide
3-Chlorotriamcinolone acetonide
3-Cl-TA
87138-72-5 [RN]
http:////www.amadischem.com/proen/527799/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 580.5±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: 304.9±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 113.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.50
ACD/KOC (pH 5.5): 2125.29
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.50
ACD/KOC (pH 7.4): 2125.27
Polar Surface Area: 76 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 332.4±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-013  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.1304
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -6.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8696
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5436  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2792
 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):  4.35E-009 Pa (3.26E-011 mm Hg)
  Log Koa (Koawin est  ): 11.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  690 
       Octanol/air (Koa) model:  0.0849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1138 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 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    :  27.61
      Log Koc:  1.441 

 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 = 2.942 (BCF = 874.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+005  hours   (1.366E+004 days)
    Half-Life from Model Lake : 3.577E+006  hours   (1.491E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.013           1.57         1000       
   Water     5.03            4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 5.33e+003 hr




                    

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