ChemSpider 2D Image | BAY 11-7082 | C10H9NO2S

BAY 11-7082

  • Molecular FormulaC10H9NO2S
  • Average mass207.249 Da
  • Monoisotopic mass207.035400 Da
  • ChemSpider ID4510086
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[(4-Methylphenyl)sulfonyl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-[(4-Methylphenyl)sulfonyl]acrylonitrile [ACD/IUPAC Name]
(2E)-3-[(4-Méthylphényl)sulfonyl]acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
(E)-3-(4-Methylphenylsulfonyl)-2-propenenitrile
(E)-3-(P-TOLUENESULFONYL)ACRYLONITRILE
19542-67-7 [RN]
2-Propenenitrile, 3-((4-methylphenyl)sulfonyl)-
2-Propenenitrile, 3-[(4-methylphenyl)sulfonyl]-, (2E)- [ACD/Index Name]
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4Y5G2A4F6O [DBID]
B5556_SIGMA [DBID]
Bio2_000429 [DBID]
Bio2_000909 [DBID]
Caswell No. 859A [DBID]
EPA Pesticide Chemical Code 459200 [DBID]
IFLab1_000040 [DBID]
KBio2_000537 [DBID]
KBio2_003105 [DBID]
KBio2_005673 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2132
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2132
      no pictogram Axon Medchem 2132
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2132
      Warning Axon Medchem 2132
    • Target Organs:

      I??B/IKK inhibitor TargetMol T1902
    • Chemical Class:

      A nitrile that is acrylonitrile in which the hydrogen located <stereo>beta</stereo>,<stereo>trans</stereo> to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced I<gre ek>kappa</greek>B-<greek>alpha</greek> phosphorylation in cells. ChEBI CHEBI:85928
      A nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85928
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB3793]
      Cell signaling/Cytokines & NF-&kappa;B/NF-&kappa;B Hello Bio [HB3793]
      E2 ubiquitin (Ub) conjugating enzyme inhibitor. Inhibits the conjugation of Ub to a range of E2 enzymes. Inhibits E2 enzyme mediated I?B? phosphorylation and indirectly decreases NF-?b activity. Also reversibly activates MAPK signaling. Induces apoptosis of leukemic T cell and B-cell lymphoma cell lines. Tocris Bioscience 1744
      E2 ubiquitin (Ub) conjugating enzyme inhibitor. Inhibits the conjugation of Ub to a range of E2 enzymes. Inhibits E2 enzyme mediated I?B? phosphorylation and indirectly decreases NF-?b activity. Also reversibly activates MAPK signaling. Induces apoptosis of leukemic T cell and B-cell lymphoma cell lines. Tocris Bioscience 1744
      E2 ubiquitin (Ub) conjugating enzyme inhibitor. Inhibits the conjugation of Ub to a range of E2 enzymes. Inhibits E2 enzyme mediated IkappaBalpha phosphorylation and indirectly decreases NF-kappab activity. Also reversibly activates MAPK signaling. Induces apoptosis of leukemic T cell and B-cell lymphoma cell lines. Tocris Bioscience 1744
      E2 ubiquitin (Ub) conjugating enzyme inhibitor. Inhibits the conjugation of Ub to a range of E2 enzymes. Inhibits E2 enzyme mediated IkappaBalpha phosphorylation and indirectly decreases NF-kappab activity. Also reversibly activates MAPK signaling. Induces apoptosis of leukemic T cell and B-cell lymphoma cell lines. Also inhibits activation of NLRP3 inflammasome. Tocris Bioscience 1744
      E2 ubiquitin (Ub) conjugating enzymes inhibitor Tocris Bioscience 1744
      Enzymes Tocris Bioscience 1744
      I&kappa;B&alpha; kinase and NF-&kappa;B inhibitor. Hello Bio [HB3793]
      I&kappa;B&alpha; kinase and NF-&kappa;B inhibitor. Potential anti-inflammatory agent. Apoptosis inducer. Inhibits the release of proinflammatory cytokines. Inflammasome inhibitor. Hello Bio [HB3793]
      I??B?? phosphorylation TargetMol T1902
      IKK MedChem Express HY-13453
      Immunology/Inflammation TargetMol T1902
      Ligases Tocris Bioscience 1744
      NF-KB; MedChem Express HY-13453
      Ubiquitin/Ubl E2 Conjugating Enzymes Tocris Bioscience 1744

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.3±27.9 °C
Index of Refraction: 1.557
Molar Refractivity: 53.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.13
ACD/KOC (pH 5.5): 142.02
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.13
ACD/KOC (pH 7.4): 142.02
Polar Surface Area: 66 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 167.5±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  9775
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21320 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -6.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0106
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2539
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0645
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 6.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  1.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.000143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2483 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  11.4643 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.044 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   11.196 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.004375 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   261.943 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   130.971 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.1
      Log Koc:  2.395 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.79E+004  hours   (4079 days)
    Half-Life from Model Lake : 1.068E+006  hours   (4.45E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.113           25           1000       
   Water     45.3            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 948 hr




                    

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