ChemSpider 2D Image | Fasentin | C11H9ClF3NO2

Fasentin

  • Molecular FormulaC11H9ClF3NO2
  • Average mass279.643 Da
  • Monoisotopic mass279.027405 Da
  • ChemSpider ID768067

More details:

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

392721-37-8 [RN]
Butanamide, N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo- [ACD/Index Name]
Fasentin
MFCD01001285 [MDL number]
N-[4-Chlor-3-(trifluormethyl)phenyl]-3-oxobutanamid [German] [ACD/IUPAC Name]
N-[4-Chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide [ACD/IUPAC Name]
N-[4-Chloro-3-(trifluorométhyl)phényl]-3-oxobutanamide [French] [ACD/IUPAC Name]
[392721-37-8] [RN]
1,2,4-Triazolyl-3-alanine
2-Amino-3-(2H-1,2,4-Triazol-3-Yl)Propionic Acid; Nsc76227; 1,2,4-Triazolyl-3-Alanine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0009515.P001 [DBID]
CBMicro_009435 [DBID]
ZINC00449608 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Glucose Transporters Tocris Bioscience 6100
      GLUT1 and GLUT4 inhibitor (IC50 = 68 muM). Preferentially inhibits GLUT4 over GLUT1. Sensitizes Fas receptor in a range of tumor cell lines (IC50 = 20 muM) by modulating the extrinsic apoptotic pathway downstream of TNF receptors but upstream of effector caspases. Tocris Bioscience 6100
      GLUT1/GLUT4 inhibitor; also Fas-sensitizer Tocris Bioscience 6100
      Transporters Tocris Bioscience 6100

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

Density: 1.4±0.1 g/cm3
Boiling Point: 394.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.2±27.9 °C
Index of Refraction: 1.515
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.26
ACD/KOC (pH 5.5): 730.26
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.11
ACD/KOC (pH 7.4): 718.29
Polar Surface Area: 46 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 198.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-006  (Modified Grain method)
    Subcooled liquid VP: 3.55E-005 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):  94.06
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1286
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7849  (months      )
   Biowin4 (Primary Survey Model) :   3.1877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2573
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8658
 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):  0.00473 Pa (3.55E-005 mm Hg)
  Log Koa (Koawin est  ): 11.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000634 
       Octanol/air (Koa) model:  0.0938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1760 E-12 cm3/molecule-sec
      Half-Life =     9.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140
      Log Koc:  2.146 

 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 = 1.314 (BCF = 20.59)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.667E+007  hours   (1.528E+006 days)
    Half-Life from Model Lake :     4E+008  hours   (1.667E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000152        218          1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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