ChemSpider 2D Image | 3-(1,3-Benzothiazol-2-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl 2-methylpropanoate | C22H19NO4S

3-(1,3-Benzothiazol-2-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl 2-methylpropanoate

  • Molecular FormulaC22H19NO4S
  • Average mass393.456 Da
  • Monoisotopic mass393.103485 Da
  • ChemSpider ID1113655

More details:

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

2-Méthylpropanoate de 3-(1,3-benzothiazol-2-yl)-2,8-diméthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl 2-methylpropanoate [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 3-(2-benzothiazolyl)-2,8-dimethyl-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(1,3-benzothiazol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] 2-methylpropanoate
3-(benzo[d]thiazol-2-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl isobutyrate
384364-65-2 [RN]
3-benzothiazol-2-yl-2,8-dimethyl-4-oxochromen-7-yl 2-methylpropanoate
Isobutyric acid 3-benzothiazol-2-yl-2,8-dimethyl-4-oxo-4H-chromen-7-yl ester

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

ZINC01160161 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 544.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2641.39
    ACD/KOC (pH 5.5): 9793.59
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2641.41
    ACD/KOC (pH 7.4): 9793.67
    Polar Surface Area: 94 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 301.4±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-011  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  0.1032
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -11.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9278
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2396
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5549
 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):  6.44E-007 Pa (4.83E-009 mm Hg)
  Log Koa (Koawin est  ): 16.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0724 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 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
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.668E+004
      Log Koc:  4.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.581E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.108  days   
  Kb Half-Life at pH 7:      31.080  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.529 (BCF = 337.9)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+010  hours   (5.265E+008 days)
    Half-Life from Model Lake : 1.379E+011  hours   (5.744E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.000135        0.206        1000       
   Water     6.72            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  27.8            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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