ChemSpider 2D Image | 3-Benzothiazol-2-yl-7-hydroxy-chromen-4-one | C16H9NO3S

3-Benzothiazol-2-yl-7-hydroxy-chromen-4-one

  • Molecular FormulaC16H9NO3S
  • Average mass295.313 Da
  • Monoisotopic mass295.030304 Da
  • ChemSpider ID4536884

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

3-(1,3-Benzothiazol-2-yl)-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-7-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-Benzothiazol-2-yl-7-hydroxy-chromen-4-one
4H-1-Benzopyran-4-one, 3-(2-benzothiazolyl)-7-hydroxy- [ACD/Index Name]
3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one
3-(benzo[d]thiazol-2-yl)-7-hydroxy-4H-chromen-4-one
3-benzothiazol-2-yl-7-hydroxychromen-4-one
58629-13-3 [RN]
c16h9no3s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01057693 [DBID]
IFLab1_001153 [DBID]
ZINC00042149 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 518.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 267.6±32.9 °C
    Index of Refraction: 1.765
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 183.86
    ACD/KOC (pH 5.5): 1412.96
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 21.76
    ACD/KOC (pH 7.4): 167.23
    Polar Surface Area: 88 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 77.0±3.0 dyne/cm
    Molar Volume: 194.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-008 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):  91.26
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.167 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 :   2.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.899E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -13.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8615
   Biowin2 (Non-Linear Model)     :   0.8204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2745
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0386
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 17.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  3.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.1361 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+004
      Log Koc:  4.167 

 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 = 0.927 (BCF = 8.453)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.855E+012  hours   (1.606E+011 days)
    Half-Life from Model Lake : 4.205E+013  hours   (1.752E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.53e-007       0.766        1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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