ChemSpider 2D Image | SL327 | C16H12F3N3S

SL327

  • Molecular FormulaC16H12F3N3S
  • Average mass335.347 Da
  • Monoisotopic mass335.070404 Da
  • ChemSpider ID7828200
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-Amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluormethyl)phenyl]acrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-Amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]acrylonitrile [ACD/IUPAC Name]
(2Z)-3-Amino-3-[(4-aminophényl)sulfanyl]-2-[2-(trifluorométhyl)phényl]acrylonitrile [French] [ACD/IUPAC Name]
(2Z)-3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
305350-87-2 [RN]
Benzeneacetonitrile, α-[amino[(4-aminophenyl)thio]methylene]-2-(trifluoromethyl)-, (αZ)- [ACD/Index Name]
MEK1/2 inhibitor
MFCD06411432 [MDL number]
SL 327
SL327
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1122
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1122
      no pictogram Axon Medchem 1122
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1122
      Warning Axon Medchem 1122
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1350]
      Enzymes Tocris Bioscience 1969
      Enzymes/Kinase/MAPK/MEK Hello Bio [HB1350]
      Kinases Tocris Bioscience 1969
      MAPK; MedChem Express HY-15437
      MEK Tocris Bioscience 1969
      MEK MedChem Express HY-15437
      Selective inhibitor of MEK1 and MEK2 (IC50 values are 0.18 and 0.22 ?M respectively); blocks hippocampal LTP in vitro. Brain penetrant in vivo, blocking fear conditioning and learning in rats, and pro ducing neuroprotection in mice, following systemic administration. Tocris Bioscience 1969
      Selective inhibitor of MEK1 and MEK2 (IC50 values are 0.18 and 0.22 ?M respectively); blocks hippocampal LTP in vitro. Brain penetrant in vivo, blocking fear conditioning and learning in rats, and producing neuroprotection in mice, following systemic administration. Tocris Bioscience 1969
      Selective inhibitor of MEK1 and MEK2 (IC50 values are 0.18 and 0.22 muM respectively); blocks hippocampal LTP in vitro. Brain penetrant in vivo, blocking fear conditioning and learning in rats, and producing neuroprotection in mice, following systemic administration. Tocris Bioscience 1969
      Selective inhibitor of MEK1 and MEK2; brain penetrant Tocris Bioscience 1969
      Selective MEK1 and MEK2 inhibitor Hello Bio [HB1350]
      Selective MEK1 and MEK2 inhibitor (IC<sub>50</sub> values are 0.18 and 0.22 &micro;M for MEK1 and MEK2 respectively) which allows selective inhibition of ERK activation. Blocks long term potentiation (LTP) in hippocampal slices in rat CA1. Also disrupts learning and memory and exhibits neuroprotective properties. Blood brain barrier permeable and active <i>in vivo</i>. Hello Bio [HB1350]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 91.84
ACD/KOC (pH 5.5): 863.38
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.93
ACD/KOC (pH 7.4): 939.40
Polar Surface Area: 101 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 238.6±5.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-009  (Modified Grain method)
    Subcooled liquid VP: 2.89E-007 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):  467.7
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.73 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.670E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2946
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7522  (months      )
   Biowin4 (Primary Survey Model) :   2.9592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2204
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0279
 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):  3.85E-005 Pa (2.89E-007 mm Hg)
  Log Koa (Koawin est  ): 11.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.0861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0404 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.696E+004
      Log Koc:  4.756 

 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 = 1.061 (BCF = 11.51)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.884E+007  hours   (3.285E+006 days)
    Half-Life from Model Lake :   8.6E+008  hours   (3.583E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.00041         3.29         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.17e+003 hr




                    

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