ChemSpider 2D Image | Methyl (2-amino-1,3-thiazol-5-yl)acetate | C6H8N2O2S

Methyl (2-amino-1,3-thiazol-5-yl)acetate

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID835526

More details:

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

(2-Amino-1,3-thiazol-5-yl)acétate de méthyle [French] [ACD/IUPAC Name]
(2-Amino-thiazol-5-yl)-acetic acid methyl ester
110295-93-7 [RN]
5-Thiazoleacetic acid, 2-amino-, methyl ester [ACD/Index Name]
Methyl (2-amino-1,3-thiazol-5-yl)acetate [ACD/IUPAC Name]
methyl 2-(2-amino-1,3-thiazol-5-yl)acetate
Methyl-(2-amino-1,3-thiazol-5-yl)acetat [German] [ACD/IUPAC Name]
(2-aminothiazol-5-yl)acetic acid methyl ester
(2-amino-thiazol-5-yl)acetic acid methyl ester

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

BAS 07032663 [DBID]
MFCD04341427 [DBID]
ZINC00574159 [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: 307.3±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 139.7±20.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 42.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.72
    ACD/KOC (pH 5.5): 50.72
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.79
    ACD/KOC (pH 7.4): 52.77
    Polar Surface Area: 93 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 127.2±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) =  0.91
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  294.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000555  (Modified Grain method)
        Subcooled liquid VP: 0.00258 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):  9953
           log Kow used: 0.91 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.0608e+005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.56E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.263E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.91  (KowWin est)
      Log Kaw used:  -9.837  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.747
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6607
       Biowin2 (Non-Linear Model)     :   0.9649
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7490  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3388
       Biowin6 (MITI Non-Linear Model):   0.2295
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4333
     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):  0.344 Pa (0.00258 mm Hg)
      Log Koa (Koawin est  ): 10.747
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.72E-006 
           Octanol/air (Koa) model:  0.0137 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000315 
           Mackay model           :  0.000697 
           Octanol/air (Koa) model:  0.523 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.3116 E-12 cm3/molecule-sec
          Half-Life =     2.481 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.769 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000506 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  20.56
          Log Koc:  1.313 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
      Kb Half-Life at pH 8:      37.401  days   
      Kb Half-Life at pH 7:       1.024  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.91 (estimated)
     Volatilization from Water:
        Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.158E+008  hours   (8.992E+006 days)
        Half-Life from Model Lake : 2.354E+009  hours   (9.81E+007 days)
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       4.67e-005       59.5         1000       
       Water     41.6            900          1000       
       Soil      58.3            1.8e+003     1000       
       Sediment  0.0863          8.1e+003     0          
         Persistence Time: 1.04e+003 hr

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