ChemSpider 2D Image | AT-TMA | C11H15N3O5S

AT-TMA

  • Molecular FormulaC11H15N3O5S
  • Average mass301.319 Da
  • Monoisotopic mass301.073242 Da
  • ChemSpider ID18567746

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-(2-Amino-1,3-thiazol-4-yl)({2-[(2-methyl-2-propanyl)oxy]-2-oxoethoxy}imino)acetic acid [ACD/IUPAC Name]
(2E)-(2-Amino-1,3-thiazol-4-yl)({2-[(2-methyl-2-propanyl)oxy]-2-oxoethoxy}imino)essigsäure [German] [ACD/IUPAC Name]
(2E)-(2-Amino-1,3-thiazol-4-yl)[(2-tert-butoxy-2-oxoethoxy)imino]acetic acid
(2E)-(2-amino-1,3-thiazol-4-yl)[(2-tert-butoxy-2-oxoethoxy)imino]ethanoic acid
168551-88-0 [RN]
4-Thiazoleacetic acid, 2-amino-α-[[2-(1,1-dimethylethoxy)-2-oxoethoxy]imino]-, (αE)- [ACD/Index Name]
Acide (2E)-(2-amino-1,3-thiazol-4-yl)({2-[(2-méthyl-2-propanyl)oxy]-2-oxoéthoxy}imino)acétique [French] [ACD/IUPAC Name]
AT-TMA
(2-Aminothiazol-4-yl)-tert-butoxycarbonylmethoxyimino acetic acid
(Z)-2-(2-Aminothiazoi-4-yl)-2-(2-t-butoxycarbonylprop-2-oxyimino)acetic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 482.8±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 245.8±30.4 °C
Index of Refraction: 1.602
Molar Refractivity: 71.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 209.6±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  83.24
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22027 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 :   1.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.716E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -14.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4333
   Biowin2 (Non-Linear Model)     :   0.4557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3094
   Biowin6 (MITI Non-Linear Model):   0.0567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2745
 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):  9.15E-005 Pa (6.86E-007 mm Hg)
  Log Koa (Koawin est  ): 17.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  3.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1272 E-12 cm3/molecule-sec
      Half-Life =     1.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.93
      Log Koc:  1.671 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.213E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.767  days   
  Kb Half-Life at pH 7:      97.675  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.049E+012  hours   (2.521E+011 days)
    Half-Life from Model Lake : 6.599E+013  hours   (2.75E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       3.37e-009       41.9         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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