ChemSpider 2D Image | tralonide | C24H28Cl2F2O4

tralonide

  • Molecular FormulaC24H28Cl2F2O4
  • Average mass489.379 Da
  • Monoisotopic mass488.133270 Da
  • ChemSpider ID16736551

  • 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,9aR,10aS,10bS,12S)-4b,5-Dichlor-12-fluor-6b-(fluoracetyl)-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-fluoroacétyl)-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-(fluoroacetyl)-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-o ne [ACD/IUPAC Name]
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,5-Dichloro-12-fluoro-6b-(fluoroacetyl)-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
(6a,11b,16a)-9,11-Dichloro-6,21-difluoro-16,17-((1-methylethylidene)bis(oxy))pregna-1,4-diene-3,20-dione
21365-49-1 [RN]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4b,5-dichloro-12-fluoro-6b-(2-fluoroacetyl)-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-4a,6a,8,8-tetramethyl-, (4aS,4bR,5S,6aS,6bS,9aR,10aS,10b S,12S)- [ACD/Index Name]
2H-naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 4b,5-dichloro-12-fluoro-6b-(2-fluoroacetyl)-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-4a,6a,8,8-tetramethyl-, (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-
tralonide
D06201
More...

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

3214 [DBID]
38ETX8IT42 [DBID]
UNII:38ETX8IT42 [DBID]
UNII-38ETX8IT42 [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: 573.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 194.0±19.3 °C
Index of Refraction: 1.561
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 901.79
ACD/KOC (pH 5.5): 4538.01
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 901.79
ACD/KOC (pH 7.4): 4538.01
Polar Surface Area: 53 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 358.3±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.29E-008 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):  0.1761
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67893 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 :   4.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -8.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3089
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1093  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0607
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8383
 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):  1.11E-005 Pa (8.29E-008 mm Hg)
  Log Koa (Koawin est  ): 13.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  2.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9356 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.918 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): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2821
      Log Koc:  3.450 

 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 = 2.616 (BCF = 412.6)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.048E+007  hours   (1.27E+006 days)
    Half-Life from Model Lake : 3.325E+008  hours   (1.385E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00102         3.24         1000       
   Water     3.83            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.66            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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