ChemSpider 2D Image | 2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate | C11H12N2O3S

2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate

  • Molecular FormulaC11H12N2O3S
  • Average mass252.290 Da
  • Monoisotopic mass252.056870 Da
  • ChemSpider ID2399487

More details:






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

2-Amino-1,3-benzothiazole-6-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-2-amino-1,3-benzothiazol-6-carboxylat [German] [ACD/IUPAC Name]
6-Benzothiazolecarboxylic acid, 2-amino-, 2-methoxyethyl ester [ACD/Index Name]
[436088-66-3]
2-Amino-7-chloro-4-fluorobenzothiazole
2-Amino-benzothiazole-6-carboxylic acid 2-methoxy-
2-Aminobenzothiazole-6-carboxylic acid 2-methoxy-ethyl ester
2-Amino-benzothiazole-6-carboxylic acid 2-methoxy-ethyl ester
2-Amino-benzothiazole-6-carboxylic acid-2-methoxy ether
More...

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

MFCD02609568 [DBID]
BAS 03422622 [DBID]
CCRIS 4693 [DBID]
EU-0013637 [DBID]
ZINC02482350 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Novochemy [NC-12826]
    • Safety:

      20/21/36/37/39 Novochemy [NC-12826]
      36/37/38 Novochemy [NC-12826]
      GHS07; GHS09 Novochemy [NC-12826]
      H332; H403 Novochemy [NC-12826]
      IRRITANT Matrix Scientific 008441
      P332+P313; P305+P351+P338 Novochemy [NC-12826]
      R52/53 Novochemy [NC-12826]
      Warning Novochemy [NC-12826]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 391.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.5±27.3 °C
Index of Refraction: 1.648
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.13
ACD/KOC (pH 5.5): 195.28
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 195.54
Polar Surface Area: 103 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 185.8±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-005 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):  1063
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2205
   Biowin2 (Non-Linear Model)     :   0.1382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2730
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 13.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  16.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6699 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.1
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.503 (BCF = 3.187)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.045E+010  hours   (2.935E+009 days)
    Half-Life from Model Lake : 7.686E+011  hours   (3.202E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.63e-007       9.28         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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