ChemSpider 2D Image | Triflusal | C10H7F3O4

Triflusal

  • Molecular FormulaC10H7F3O4
  • Average mass248.155 Da
  • Monoisotopic mass248.029648 Da
  • ChemSpider ID9086

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

1Z0YFI05OO
2-(acetyloxy)-4-(trifluoromethyl)benzoic acid
206-297-5 [EINECS]
2-Acetoxy-4-(trifluormethyl)benzoesäure [German] [ACD/IUPAC Name]
2-Acetoxy-4-(trifluoromethyl)benzoic acid [ACD/IUPAC Name]
322-79-2 [RN]
4266
Acide 2-acétoxy-4-(trifluorométhyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetyloxy)-4-(trifluoromethyl)- [ACD/Index Name]
Disgren [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2945374 [DBID]
CCRIS 4693 [DBID]
NCGC00016431-01 [DBID]
Prestwick_851 [DBID]
Prestwick0_000528 [DBID]
Prestwick1_000528 [DBID]
SPBio_002436 [DBID]
UR 1501 [DBID]
UR-1501 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22941]
    • Safety:

      20/21/22 Novochemy [NC-22941]
      20/21/36/37/39 Novochemy [NC-22941]
      B01AC18 Wikidata Q1758668
      GHS07 Biosynth W-106849
      GHS07; GHS09 Novochemy [NC-22941]
      H302; H315; H317; H319; H335 Biosynth W-106849
      H304; H332; H403 Novochemy [NC-22941]
      IRRITANT Matrix Scientific 089892
      P261; P280; P305+P351+P338 Biosynth W-106849
      P332+P313; P305+P351+P338 Novochemy [NC-22941]
      R22 Novochemy [NC-22941]
      Warning Biosynth W-106849
      Warning Novochemy [NC-22941]
    • Target Organs:

      TXA2 antagonist;PDE inhibitor TargetMol T0705
    • Bio Activity:

      Angiogenesis; Metabolism TargetMol T0705
      COX MedChem Express HY-B0531
      Immunology/Inflammation MedChem Express HY-B0531
      Immunology/Inflammation; MedChem Express HY-B0531
      PDE;TXA2R TargetMol T0705
      Triflusal irreversibly inhibits the production of thromboxane-B2 in platelets by acetylating cycloxygenase-1. MedChem Express
      Triflusal irreversibly inhibits the production of thromboxane-B2 in platelets by acetylating cycloxygenase-1.; Target: COX; Triflusal at 10 mM, 100 mM and 1 M decreases LDH efflux in rat brain slices after anoxia/reoxygenation by 24%, 35% and 49% respectively. MedChem Express HY-B0531
      Triflusal irreversibly inhibits the production of thromboxane-B2 in platelets by acetylating cycloxygenase-1.;Target: COX;Triflusal at 10 mM, 100 mM and 1 M decreases LDH efflux in rat brain slices after anoxia/reoxygenation by 24%, 35% and 49% respectively. Triflusal also reduces inducible NO synthase activity by 18%, 21% and 30% [1].;Triflusal (10 mg/kg i.v.) reduces platelet deposition on subendothelium-induced primary thrombus by about 68% in rabbits. Triflusal (10 mg/kg i.v.) reduces platelet deposition on a fresh thrombus formed over tunica media by about 48% in rabbits. Triflusal (40 mg/kg p.o.) reduces platelet deposition on a primary thrombus triggered by subendothelium and tunica media by 53% in rabbits. Triflusal (40 mg/kg p.o.) significantly reduces Cox-2 mRNA levels and protein levels without influence Cox-1 mRNA levels on the vascular wall in rabbits [2]. Triflusal (600 mg/day for 5 days) results in an increase in NO production by neutrophils and an increase in endoth MedChem Express HY-B0531

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

Density: 1.4±0.1 g/cm3
Boiling Point: 316.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 144.9±27.9 °C
Index of Refraction: 1.484
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.98
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 173.1±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-005  (Modified Grain method)
    MP  (exp database):  121 deg C
    Subcooled liquid VP: 0.000676 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):  396.1
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  287.34 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4600
   Biowin2 (Non-Linear Model)     :   0.5786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7718
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9076
 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):  0.0901 Pa (0.000676 mm Hg)
  Log Koa (Koawin est  ): 8.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  6.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.0052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6748 E-12 cm3/molecule-sec
      Half-Life =    15.850 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.25
      Log Koc:  1.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.908E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.634  days   
  Kb Half-Life at pH 7:      16.345  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.162E+004  hours   (3401 days)
    Half-Life from Model Lake : 8.906E+005  hours   (3.711E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.102           380          1000       
   Water     21.7            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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