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

3-(1,3-Benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl pivalate

  • Molecular FormulaC22H19NO4S
  • Average mass393.456 Da
  • Monoisotopic mass393.103485 Da
  • ChemSpider ID1257730

More details:

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

3-(1,3-Benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl pivalate [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-ylpivalat [German] [ACD/IUPAC Name]
Pivalate de 3-(1,3-benzothiazol-2-yl)-8-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 3-(2-benzothiazolyl)-8-methyl-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2,2-dimethylpropanoate
2,2-Dimethyl-propionic acid 3-benzothiazol-2-yl-8-methyl-4-oxo-4H-chromen-7-yl ester
3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl 2,2-dimethylpropanoate
3-(benzo[d]thiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl pivalate
3-benzothiazol-2-yl-8-methyl-4-oxochromen-7-yl 2,2-dimethylpropanoate
610760-20-8 [RN]

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

ZINC01463815 [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: 542.7±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: 282.0±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2985.05
    ACD/KOC (pH 5.5): 10689.66
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2985.07
    ACD/KOC (pH 7.4): 10689.76
    Polar Surface Area: 94 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 299.6±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-011  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  0.1241
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038011 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 :   7.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7439
   Biowin2 (Non-Linear Model)     :   0.8957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1023  (months      )
   Biowin4 (Primary Survey Model) :   3.3420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3641
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7968
 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):  7.95E-007 Pa (5.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4173 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.056 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
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.955E+004
      Log Koc:  4.471 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.450E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.253  days   
  Kb Half-Life at pH 7:     232.532  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.457 (BCF = 286.2)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+010  hours   (6.212E+008 days)
    Half-Life from Model Lake : 1.626E+011  hours   (6.776E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       6.26e-005       1.6          1000       
   Water     5.38            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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