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Search term: SGIWFELWJPNFDH-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | T0901317 | C17H12F9NO3S

T0901317

  • Molecular FormulaC17H12F9NO3S
  • Average mass481.333 Da
  • Monoisotopic mass481.039429 Da
  • ChemSpider ID394870

More details:






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

293754-55-9 [RN]
A07663A39I
Benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]- [ACD/Index Name]
MFCD03412028 [MDL number]
N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
N-[4-(1,1,1,3,3,3-Hexafluor-2-hydroxy-2-propanyl)phenyl]-N-(2,2,2-trifluorethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propanyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide [ACD/IUPAC Name]
N-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propanyl)phényl]-N-(2,2,2-trifluoroéthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
T0901317
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15630 [DBID]
T 0901317 [DBID]
T-0901317 [DBID]
T2320_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      LXR-like Receptors Tocris Bioscience 2373
      Nuclear Receptors Tocris Bioscience 2373
      Potent liver X receptor (LXR) agonist; also CAR inverse agonist Tocris Bioscience 2373
      Potent, high affinity liver X receptor (LXR) agonist (EC50 ~ 50 nM, Kd values are 7 and 22 nM for LXR-? and LXR-? respectively). Upregulates expression of the ABCA1 gene associated with cholesterol ef flux regulation and HDL metabolism. Decreases amyloid-? production in primary neurons in vitro. Displays an EC50 of ~ 5 ?M for activation of bile acid farnesoid X receptors (FXRs); 10-fold more potent than natural FXR ligand chenodeoxycholic acid. Also exhibits inverse agonist activity at constitutive androstane receptors (CAR). Tocris Bioscience 2373
      Potent, high affinity liver X receptor (LXR) agonist (EC50 ~ 50 nM, Kd values are 7 and 22 nM for LXR-? and LXR-? respectively). Upregulates expression of the ABCA1 gene associated with cholesterol efflux regulation and HDL metabolism. Decreases amyloid-? production in primary neurons in vitro. Displays an EC50 of ~ 5 ?M for activation of bile acid farnesoid X receptors (FXRs); 10-fold more potent than natural FXR ligand chenodeoxycholic acid. Also exhibits inverse agonist activity at constitutive androstane receptors (CAR). Tocris Bioscience 2373
      Potent, high affinity liver X receptor (LXR) agonist (EC50 ~ 50 nM, Kd values are 7 and 22 nM for LXR-alpha and LXR-beta respectively). Upregulates expression of the ABCA1 gene associated with cholesterol efflux regulation and HDL metabolism. Decreases amyloid-beta production in primary neurons in vitro. Displays an EC50 of ~ 5 muM for activation of bile acid farnesoid X receptors (FXRs); 10-fold more potent than natural FXR ligand chenodeoxycholic acid. Also exhibits inverse agonist activity at constitutive androstane receptors (CAR). Tocris Bioscience 2373

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

Density: 1.5±0.1 g/cm3
Boiling Point: 470.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.4±31.5 °C
Index of Refraction: 1.491
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 769.51
ACD/KOC (pH 5.5): 4050.53
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 750.74
ACD/KOC (pH 7.4): 3951.75
Polar Surface Area: 66 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 310.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  0.06521
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -5.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0987
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4065  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1815  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3724
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1128
 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):  6.24E-006 Pa (4.68E-008 mm Hg)
  Log Koa (Koawin est  ): 9.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  0.00202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0693 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.005E+004
      Log Koc:  4.699 

 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 = 3.051 (BCF = 1124)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5841  hours   (243.4 days)
    Half-Life from Model Lake :  6.39E+004  hours   (2663 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.51  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       0.0605          16           1000       
   Water     4               4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  14.5            3.89e+004    0          
     Persistence Time: 6.69e+003 hr




                    

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