ChemSpider 2D Image | A-784168 | C19H15F6N3O3S

A-784168

  • Molecular FormulaC19H15F6N3O3S
  • Average mass479.396 Da
  • Monoisotopic mass479.073822 Da
  • ChemSpider ID9595097

More details:

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

[1(2H),2'-Bipyridine]-4-carboxamide, 3,6-dihydro-3'-(trifluoromethyl)-N-[4-[(trifluoromethyl)sulfonyl]phenyl]- [ACD/Index Name]
1-(3-(trifluoromethyl)pyridin-2-yl)-N-(4-(trifluoromethylsulfonyl)phenyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
3'-(Trifluormethyl)-N-{4-[(trifluormethyl)sulfonyl]phenyl}-3,6-dihydro-2H-1,2'-bipyridin-4-carboxamid [German] [ACD/IUPAC Name]
3'-(Trifluoromethyl)-N-{4-[(trifluoromethyl)sulfonyl]phenyl}-3,6-dihydro-2H-1,2'-bipyridine-4-carboxamide [ACD/IUPAC Name]
3'-(Trifluorométhyl)-N-{4-[(trifluorométhyl)sulfonyl]phényl}-3,6-dihydro-2H-1,2'-bipyridine-4-carboxamide [French] [ACD/IUPAC Name]
824982-41-4 [RN]
A-784168
LB160J37HD
N-(4-trifluoromethanesulfonylphenyl)-3'-(trifluoromethyl)-3,6-dihydro-2H-[1,2'-bipyridine]-4-carboxamide
1-[3-(trifluoromethyl)-2-pyridyl]-N-(4-triflylphenyl)-3,6-dihydro-2H-pyridine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ion Channels Tocris Bioscience 4319
      Potent and selective TRPV1 antagonist Tocris Bioscience 4319
      Potent TRPV1 antagonist (IC50 = 25 nM for inhibition of TRPV1 activation by 50 nM capsaicin). Displays no activity against a range of receptors, including TRPA1, GABA, opioid, and purinergic receptors . Tocris Bioscience 4319
      Potent TRPV1 antagonist (IC50 = 25 nM for inhibition of TRPV1 activation by 50 nM capsaicin). Displays no activity against a range of receptors, including TRPA1, GABA, opioid, and purinergic receptors. Tocris Bioscience 4319
      Transient Receptor Potential Channels Tocris Bioscience 4319
      TRPV Tocris Bioscience 4319

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

Density: 1.5±0.1 g/cm3
Boiling Point: 605.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1367.01
ACD/KOC (pH 5.5): 5988.51
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1467.42
ACD/KOC (pH 7.4): 6428.39
Polar Surface Area: 88 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 316.5±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-009 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):  0.02511
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -14.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6712
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5907  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5060  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4786
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2672
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 19.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  1.66E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6440 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.609E+005
      Log Koc:  5.664 

 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 = 3.436 (BCF = 2727)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+013  hours   (6.284E+011 days)
    Half-Life from Model Lake : 1.645E+014  hours   (6.855E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       1.3e-007        1.91         1000       
   Water     2.22            4.32e+003    1000       
   Soil      74.1            8.64e+003    1000       
   Sediment  23.6            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

Click to predict properties on the Chemicalize site


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