ChemSpider 2D Image | EATB:Ethyl ( Z )-2-(2-aminothiazol-4-yl)-2-(1-t-butoxycarbonyl-1-methyl)ethoxyiminoacetate | C15H23N3O5S

EATB:Ethyl ( Z )-2-(2-aminothiazol-4-yl)-2-(1-t-butoxycarbonyl-1-methyl)ethoxyiminoacetate

  • Molecular FormulaC15H23N3O5S
  • Average mass357.425 Da
  • Monoisotopic mass357.135834 Da
  • ChemSpider ID14603791

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(E)-[1-(2-Amino-1,3-thiazol-4-yl)-2-éthoxy-2-oxoéthylidène]amino}oxy)-2-méthylpropanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-({(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino}oxy)-2-methylpropanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-({(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethyliden]amino}oxy)-2-methylpropanoat [German] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-, ethyl ester, (αE)- [ACD/Index Name]
EATB:Ethyl ( Z )-2-(2-aminothiazol-4-yl)-2-(1-t-butoxycarbonyl-1-methyl)ethoxyiminoacetate
tert-Butyl 2-({[(1E)-1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino}oxy)-2-methylpropanoate
(E)-tert-butyl 2-(((1-(2-aminothiazol-4-yl)-2-ethoxy-2-oxoethylidene)amino)oxy)-2-methylpropanoate
(E)-tert-butyl 2-(1-(2-aminothiazol-4-yl)-2-ethoxy-2-oxoethylideneaminooxy)-2-methylpropanoate
2-[(2-aminothiazol-4-yl)ethoxycarbonylmethyleneaminooxy]-2-methylPropanoic acid tert-butyl ester
2-[(2-AMINOTHIAZOL-4-YL)ETHOXYCARBONYLMETHYLENEAMINOXY]-2-METHYLPROPIONIC ACID TERT-BUTYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 462.8±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.7±30.4 °C
Index of Refraction: 1.548
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.86
ACD/KOC (pH 5.5): 905.30
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.86
ACD/KOC (pH 7.4): 905.36
Polar Surface Area: 141 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 285.8±7.0 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 3.1E-006 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):  0.607
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3241
   Biowin2 (Non-Linear Model)     :   0.6767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1305  (months      )
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3739
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3134
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5513 E-12 cm3/molecule-sec
      Half-Life =     1.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1137
      Log Koc:  3.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.117E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.038  years  
  Kb Half-Life at pH 7:      10.377  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.874 (BCF = 748.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.785E+009  hours   (3.66E+008 days)
    Half-Life from Model Lake : 9.584E+010  hours   (3.993E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       7.14e-007       34           1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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