ChemSpider 2D Image | 20-trifluoromethyl-leukotriene B4 | C20H29F3O4

20-trifluoromethyl-leukotriene B4

  • Molecular FormulaC20H29F3O4
  • Average mass390.437 Da
  • Monoisotopic mass390.201782 Da
  • ChemSpider ID4446257
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

20-trifluoromethyl-leukotriene B4
(5S,6Z,8E,10E,12R,14Z)-20,20,20-Trifluor-5,12-dihydroxy-6,8,10,14-icosatetraensäure [German] [ACD/IUPAC Name]
(5S,6Z,8E,10E,12R,14Z)-20,20,20-Trifluoro-5,12-dihydroxy-6,8,10,14-icosatetraenoic acid [ACD/IUPAC Name]
(5S,6Z,8E,10E,12R,14Z)-20,20,20-trifluoro-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
6,8,10,14-Eicosatetraenoic acid, 20,20,20-trifluoro-5,12-dihydroxy-, (5S,6Z,8E,10E,12R,14Z)- [ACD/Index Name]
Acide (5S,6Z,8E,10E,12R,14Z)-20,20,20-trifluoro-5,12-dihydroxy-6,8,10,14-icosatétraénoïque [French] [ACD/IUPAC Name]
[S-[R*,S*-(E,Z,E,Z)]]-20,20,20-trifluoro-5,12-dihydroxy-6,8,10,14-Eicosatetraenoic acid
20,20,20-Trifluoro-LTB4
20CF3-LTB4
20-Trifluoromethyl leukotriene B4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA03020019 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 530.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 274.6±30.1 °C
Index of Refraction: 1.500
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 16.54
ACD/KOC (pH 5.5): 143.55
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.26
Polar Surface Area: 78 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 339.9±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-012  (Modified Grain method)
    Subcooled liquid VP: 3.26E-010 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):  0.09475
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6816 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.530E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -7.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4314
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4496
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5764
 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-008 Pa (3.26E-010 mm Hg)
  Log Koa (Koawin est  ): 13.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.4364 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 265.4964 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.006 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    26.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.460 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.042 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  387.8
      Log Koc:  2.589 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.077E+006  hours   (1.282E+005 days)
    Half-Life from Model Lake : 3.357E+007  hours   (1.399E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0123          0.601        1000       
   Water     5.04            900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  55.7            8.1e+003     0          
     Persistence Time: 2.26e+003 hr




                    

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