ChemSpider 2D Image | DC260126 | C16H18FNO2S

DC260126

  • Molecular FormulaC16H18FNO2S
  • Average mass307.383 Da
  • Monoisotopic mass307.104218 Da
  • ChemSpider ID2119835

More details:

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

346692-04-4 [RN]
Benzenesulfonamide, N-(4-butylphenyl)-4-fluoro- [ACD/Index Name]
DC260126
N-(4-Butylphenyl)-4-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(4-butylphenyl)-4-fluorobenzene-1-sulfonamide
N-(4-Butylphenyl)-4-fluorobenzenesulfonamide [ACD/IUPAC Name]
N-(4-Butylphényl)-4-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
(4-butylphenyl)[(4-fluorophenyl)sulfonyl]amine
[346692-04-4] [RN]
AF 1890 |
More...

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

AK-968/11164079 [DBID]
CCRIS 4693 [DBID]
ZINC02497192 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5357
      FFA1 (GPR40) antagonist Tocris Bioscience 5357
      Free fatty acid receptor 1 (FFA1/GPR40) antagonist. Inhibits FFA-induced increases in intracellular Ca2+ levels and suppresses palmitic acid potentiated glucose-stimulated insulin secretion in Min6 pa ncreatic ? cells in vitro. Decreases serum insulin levels, improves insulin sensitivity and reduces the number of apoptotic pancreatic ? cells in obese diabetic (db/db) rats. Tocris Bioscience 5357
      Free fatty acid receptor 1 (FFA1/GPR40) antagonist. Inhibits FFA-induced increases in intracellular Ca2+ levels and suppresses palmitic acid potentiated glucose-stimulated insulin secretion in Min6 pancreatic ? cells in vitro. Decreases serum insulin levels, improves insulin sensitivity and reduces the number of apoptotic pancreatic ? cells in obese diabetic (db/db) rats. Tocris Bioscience 5357
      Free fatty acid receptor 1 (FFA1/GPR40) antagonist. Inhibits FFA-induced increases in intracellular Ca2+ levels and suppresses palmitic acid potentiated glucose-stimulated insulin secretion in Min6 pancreatic beta cells in vitro. Decreases serum insulin levels, improves insulin sensitivity and reduces the number of apoptotic pancreatic beta cells in obese diabetic (db/db) rats. Tocris Bioscience 5357
      Free Fatty Acid Receptors Tocris Bioscience 5357

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 423.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.0±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1631.52
ACD/KOC (pH 5.5): 6933.59
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1437.27
ACD/KOC (pH 7.4): 6108.06
Polar Surface Area: 55 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 248.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 2.98E-006 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):  0.7968
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.244E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -4.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0457
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0757
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3945
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 9.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  0.000605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.0462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3710 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.856E+004
      Log Koc:  4.268 

 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 = 3.037 (BCF = 1089)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1464  hours   (61 days)
    Half-Life from Model Lake : 1.612E+004  hours   (671.6 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           4.55         1000       
   Water     12.6            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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