ChemSpider 2D Image | Arachidonyl trifluoromethyl ketone | C21H31F3O

Arachidonyl trifluoromethyl ketone

  • Molecular FormulaC21H31F3O
  • Average mass356.465 Da
  • Monoisotopic mass356.232697 Da
  • ChemSpider ID4444095
  • Double-bond stereo - Double-bond stereo


More details:






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

(6Z,9Z,12Z,15Z)-1,1,1-Trifluor-6,9,12,15-henicosatetraen-2-on [German] [ACD/IUPAC Name]
(6Z,9Z,12Z,15Z)-1,1,1-Trifluoro-6,9,12,15-henicosatetraen-2-one [ACD/IUPAC Name]
(6Z,9Z,12Z,15Z)-1,1,1-Trifluoro-6,9,12,15-hénicosatétraén-2-one [French] [ACD/IUPAC Name]
(6Z,9Z,12Z,15Z)-1,1,1-Trifluorohenicosa-6,9,12,15-tetraen-2-one
00XIW1CR0F
149301-79-1 [RN]
6,9,12,15-Heneicosatetraen-2-one, 1,1,1-trifluoro-, (6Z,9Z,12Z,15Z)- [ACD/Index Name]
AACOCF3
Arach-CF3
Arachidonic acid trifluoromethyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A231_SIGMA [DBID]
AIDS342675 [DBID]
AIDS-342675 [DBID]
C01397 [DBID]
CHEBI:2341 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group ChEBI CHEBI:2341
    • Bio Activity:

      Enzymes Tocris Bioscience 1462
      Esterases Tocris Bioscience 1462
      Inhibitor of cytosolic (85 kDa) phospholipase A2. Also inhibits fatty acid amide hydrolase (FAAH, anandamide amidase) in vitro. Tocris Bioscience 1462
      Phospholipase A2 inhibitor Tocris Bioscience 1462
      Phospholipases Tocris Bioscience 1462

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

Density: 1.0±0.1 g/cm3
Boiling Point: 421.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 288.7±20.2 °C
Index of Refraction: 1.463
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.78
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 130171.32
ACD/KOC (pH 5.5): 159421.92
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 130171.32
ACD/KOC (pH 7.4): 159421.92
Polar Surface Area: 17 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 363.1±3.0 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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 7.51E-005 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):  0.0006079
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00052966 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  0.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1727
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1743  (months      )
   Biowin4 (Primary Survey Model) :   3.3059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2814
 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):  0.01 Pa (7.51E-005 mm Hg)
  Log Koa (Koawin est  ): 7.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  2.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.00181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.4486 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 269.8486 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.536 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.539 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.577E+005
      Log Koc:  5.746 

 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 = 1.720 (BCF = 52.49)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0383 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.956  hours
    Half-Life from Model Lake :      179.6  hours   (7.485 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00367         0.354        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.65e+003 hr




                    

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