ChemSpider 2D Image | Ethyl [(6-methoxy-1,3-benzothiazol-2-yl)amino](oxo)acetate | C12H12N2O4S

Ethyl [(6-methoxy-1,3-benzothiazol-2-yl)amino](oxo)acetate

  • Molecular FormulaC12H12N2O4S
  • Average mass280.300 Da
  • Monoisotopic mass280.051788 Da
  • ChemSpider ID321578

More details:

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

[(6-Méthoxy-1,3-benzothiazol-2-yl)amino](oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(6-methoxy-2-benzothiazolyl)amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl [(6-methoxy-1,3-benzothiazol-2-yl)amino](oxo)acetate [ACD/IUPAC Name]
Ethyl-[(6-methoxy-1,3-benzothiazol-2-yl)amino](oxo)acetat [German] [ACD/IUPAC Name]
67568-54-1 [RN]
acetic acid, [(6-methoxy-2-benzothiazolyl)amino]oxo-, ethyl ester
Ethyl ((6-methoxy-1,3-benzothiazol-2-yl)amino)(oxo)acetate
ethyl [(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]formate
ethyl [N-(6-methoxybenzothiazol-2-yl)carbamoyl]formate
ethyl 2-((6-methoxybenzo[d]thiazol-2-yl)amino)-2-oxoacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS132338 [DBID]
AIDS-132338 [DBID]
BAS 03033886 [DBID]
NCI60_008168 [DBID]
NSC625884 [DBID]
ZINC01618404 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 72.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.13
    ACD/KOC (pH 5.5): 274.66
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 5.63
    ACD/KOC (pH 7.4): 85.29
    Polar Surface Area: 106 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 199.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-009  (Modified Grain method)
    Subcooled liquid VP: 2.61E-007 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):  625.6
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -13.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1303
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6187
   Biowin6 (MITI Non-Linear Model):   0.4793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1986
 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):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 15.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9312 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.7
      Log Koc:  2.437 

 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 = 0.568 (BCF = 3.701)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+012  hours   (8.617E+010 days)
    Half-Life from Model Lake : 2.256E+013  hours   (9.4E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.79e-008       1.95         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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