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Search term: MF = 'C_{22}H_{18}N_{2}O_{5}S'
ChemSpider 2D Image | 3-(1,3-Benzothiazol-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl 4-morpholinecarboxylate | C22H18N2O5S

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

  • Molecular FormulaC22H18N2O5S
  • Average mass422.454 Da
  • Monoisotopic mass422.093628 Da
  • ChemSpider ID1254431

More details:

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

3-(1,3-Benzothiazol-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl 4-morpholinecarboxylate [ACD/IUPAC Name]
3-(1,3-benzothiazol-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate
3-(1,3-Benzothiazol-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylate de 3-(1,3-benzothiazol-2-yl)-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 3-(2-benzothiazolyl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(1,3-benzothiazol-2-yl)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
3-(benzo[d]thiazol-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate
3-benzothiazol-2-yl-2-methyl-4-oxochromen-7-yl morpholine-4-carboxylate
637746-56-6 [RN]
Morpholine-4-carboxylic acid 3-benzothiazol-2-yl-2-methyl-4-oxo-4H-chromen-7-yl ester

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 605.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 319.8±34.3 °C
    Index of Refraction: 1.676
    Molar Refractivity: 111.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 404.75
    ACD/KOC (pH 5.5): 2557.56
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 404.75
    ACD/KOC (pH 7.4): 2557.58
    Polar Surface Area: 106 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 296.3±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.6E-010 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):  2.594
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1209 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 :   3.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -16.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4173
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1296  (months      )
   Biowin4 (Primary Survey Model) :   3.4770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1369
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8627
 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):  4.8E-008 Pa (3.6E-010 mm Hg)
  Log Koa (Koawin est  ): 20.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.5 
       Octanol/air (Koa) model:  4.59E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.1848 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.3
      Log Koc:  2.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.469E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.915E+007  years  
  Kb Half-Life at pH 7: 4.915E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.104 (BCF = 12.7)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.419E+015  hours   (1.424E+014 days)
    Half-Life from Model Lake :  3.73E+016  hours   (1.554E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       7e-009          0.196        1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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