ChemSpider 2D Image | methyl 6-methoxybenzothiazole-2-carboxylate | C10H9NO3S

methyl 6-methoxybenzothiazole-2-carboxylate

  • Molecular FormulaC10H9NO3S
  • Average mass223.248 Da
  • Monoisotopic mass223.030319 Da
  • ChemSpider ID596704

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

2-Benzothiazolecarboxylic acid, 6-methoxy-, methyl ester [ACD/Index Name]
6-Méthoxy-1,3-benzothiazole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
884-22-0 [RN]
Methyl 6-methoxy-1,3-benzothiazole-2-carboxylate [ACD/IUPAC Name]
Methyl 6-methoxybenzo[d]thiazole-2-carboxylate
methyl 6-methoxybenzothiazole-2-carboxylate
Methyl-6-methoxy-1,3-benzothiazol-2-carboxylat [German] [ACD/IUPAC Name]
MFCD01119044 [MDL number]
[884-22-0] [RN]
2-Benzothiazolecarboxylic acid, 6-methoxy-, methyl ester (7CI,8CI,9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1673/0071367 [DBID]
AG-205/37068047 [DBID]
ZINC00051698 [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: 342.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.8±25.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 59.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.14
    ACD/KOC (pH 5.5): 329.81
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.14
    ACD/KOC (pH 7.4): 329.81
    Polar Surface Area: 77 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 168.1±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  548.1
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  868.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -8.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9474
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8317  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6124
   Biowin6 (MITI Non-Linear Model):   0.5619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7405
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 10.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.00516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8106 E-12 cm3/molecule-sec
      Half-Life =     1.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.3
      Log Koc:  2.521 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.906 (BCF = 8.045)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.117E+006  hours   (2.549E+005 days)
    Half-Life from Model Lake : 6.674E+007  hours   (2.781E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00272         37.7         1000       
   Water     21.9            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 719 hr

    Click to predict properties on the Chemicalize site


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