ChemSpider 2D Image | AW-464 | C13H9NO2S

AW-464

  • Molecular FormulaC13H9NO2S
  • Average mass243.281 Da
  • Monoisotopic mass243.035400 Da
  • ChemSpider ID423410

More details:

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

2,5-Cyclohexadien-1-one, 4-(2-benzothiazolyl)-4-hydroxy- [ACD/Index Name]
4-(1,3-Benzothiazol-2-yl)-4-hydroxy-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-(1,3-Benzothiazol-2-yl)-4-hydroxy-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-(1,3-Benzothiazol-2-yl)-4-hydroxy-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
4-(benzothiazol-2-yl)-4-hydroxy-2,5-cyclohexadien-1-one
485842-97-5 [RN]
AW-464
YJX11V636Q
[485842-97-5]
More...

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

AIDS102588 [DBID]
AIDS-102588 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 4996
      Other Reductase Tocris Bioscience 4996
      Putative inhibitor of the thioredoxin-thioredoxin reductase (Trx-TrxR) system. Shown to inhibit Trx and induce a G1/S block in HT29 cells; inhibits cell proliferation in various colorectal cancer cell lines and MCF7 cells. Also elicits an anti-inflammatory response in A549 cells. Tocris Bioscience 4996
      Putative inhibitor of the thioredoxin-thioredoxin reductase (Trx-TrxR) system. Shown to inhibit Trx and induce a G1/S block in HT29 cells; inhibits cell proliferation in various colorectal cancer cell lines and MCF7 cells. Also elicits an anti-inflammatory response in A549 cells. Tocris Bioscience 4996
      Putative inhibitor of the Trx-TrxR system; antiproliferative Tocris Bioscience 4996
      Reductases Tocris Bioscience 4996
      TrxR Tocris Bioscience 4996

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

Density: 1.5±0.1 g/cm3
Boiling Point: 477.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.6±28.7 °C
Index of Refraction: 1.745
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.10
ACD/KOC (pH 5.5): 182.13
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.98
ACD/KOC (pH 7.4): 179.97
Polar Surface Area: 78 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 166.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  2029
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  958.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.822E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -13.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4546
   Biowin2 (Non-Linear Model)     :   0.0677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2314
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5659
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  50.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1219 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.2
      Log Koc:  2.202 

 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 = 0.295 (BCF = 1.973)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.97E+011  hours   (1.654E+010 days)
    Half-Life from Model Lake : 4.331E+012  hours   (1.805E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.85e-007       6.2          1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


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