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Search term: MF = 'C_{19}H_{13}NO_{4}S'
ChemSpider 2D Image | (7-Methyl-2-oxo-2H-chromen-4-yl)methyl 1,3-benzothiazole-6-carboxylate | C19H13NO4S

(7-Methyl-2-oxo-2H-chromen-4-yl)methyl 1,3-benzothiazole-6-carboxylate

  • Molecular FormulaC19H13NO4S
  • Average mass351.376 Da
  • Monoisotopic mass351.056519 Da
  • ChemSpider ID1566634

More details:

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

(7-Methyl-2-oxo-2H-chromen-4-yl)methyl 1,3-benzothiazole-6-carboxylate [ACD/IUPAC Name]
(7-Methyl-2-oxo-2H-chromen-4-yl)methyl-1,3-benzothiazol-6-carboxylat [German] [ACD/IUPAC Name]
1,3-Benzothiazole-6-carboxylate de (7-méthyl-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
6-Benzothiazolecarboxylic acid, (7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl ester [ACD/Index Name]

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

ZINC02627907 [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: 579.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.3±30.1 °C
Index of Refraction: 1.679
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 482.06
ACD/KOC (pH 5.5): 2898.47
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 482.06
ACD/KOC (pH 7.4): 2898.48
Polar Surface Area: 94 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 251.5±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-011  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  3.601
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3972 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.291E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -10.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9833
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5088
   Biowin6 (MITI Non-Linear Model):   0.2461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0925
 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):  8.83E-007 Pa (6.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4 
       Octanol/air (Koa) model:  92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2439 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.741E+004
      Log Koc:  4.438 

 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 = 2.210 (BCF = 162.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.793E+009  hours   (1.164E+008 days)
    Half-Life from Model Lake : 3.046E+010  hours   (1.269E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000566        1.54         1000       
   Water     11.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.59            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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