ChemSpider 2D Image | 3-Benzothiazol-2-yl-6-ethyl-7-hydroxy-2-methyl-chromen-4-one | C19H15NO3S

3-Benzothiazol-2-yl-6-ethyl-7-hydroxy-2-methyl-chromen-4-one

  • Molecular FormulaC19H15NO3S
  • Average mass337.392 Da
  • Monoisotopic mass337.077271 Da
  • ChemSpider ID4452803

More details:

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

3-(1,3-Benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-6-éthyl-7-hydroxy-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-Benzothiazol-2-yl-6-ethyl-7-hydroxy-2-methyl-chromen-4-one
4H-1-Benzopyran-4-one, 3-(2-benzothiazolyl)-6-ethyl-7-hydroxy-2-methyl- [ACD/Index Name]
222716-17-8 [RN]
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methylchromen-4-one
3-(benzo[d]thiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one
3-benzothiazol-2-yl-6-ethyl-7-hydroxy-2-methylchromen-4-one

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

A2181/0091681 [DBID]
BAS 01057702 [DBID]
CBDivE_015381 [DBID]
ZINC04020013 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 538.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 279.6±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1094.65
    ACD/KOC (pH 5.5): 5140.23
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 228.59
    ACD/KOC (pH 7.4): 1073.39
    Polar Surface Area: 88 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 245.3±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-009 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):  2.278
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.138E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -13.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8961
   Biowin2 (Non-Linear Model)     :   0.8174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0800
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1506
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 18.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  6.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.4584 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.826E+004
      Log Koc:  4.583 

 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 = 2.148 (BCF = 140.6)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+012  hours   (7.481E+010 days)
    Half-Life from Model Lake : 1.959E+013  hours   (8.161E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       2.7e-006        0.18         1000       
   Water     9.06            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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