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ChemSpider 2D Image | 2-(2-Aminothiazol-4-Yl)Glyoxylic Acid | C5H4N2O3S

2-(2-Aminothiazol-4-Yl)Glyoxylic Acid

  • Molecular FormulaC5H4N2O3S
  • Average mass172.162 Da
  • Monoisotopic mass171.994263 Da
  • ChemSpider ID11330565

More details:

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

(2-Amino-1,3-thiazol-4-yl)(oxo)acetic acid [ACD/IUPAC Name]
(2-Amino-1,3-thiazol-4-yl)(oxo)essigsäure [German] [ACD/IUPAC Name]
2-(2-aminothiazol-4-yl)-2-oxoacetic acid
2-(2-Aminothiazol-4-Yl)Glyoxylic Acid
277-301-0 [EINECS]
4-Thiazoleacetic acid, 2-amino-α-oxo- [ACD/Index Name]
73150-67-1 [RN]
Acide (2-amino-1,3-thiazol-4-yl)(oxo)acétique [French] [ACD/IUPAC Name]
ATGA:2-(2-Aminothiazol-4-yl) glyoxylic acid
[73150-67-1] [RN]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 395.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 193.1±22.9 °C
    Index of Refraction: 1.693
    Molar Refractivity: 38.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.15
    ACD/LogD (pH 5.5): -4.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 122 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 99.2±3.0 dyne/cm
    Molar Volume: 100.6±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-006  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  1.388e+005
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.780E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0484  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2317
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6496
 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):  0.012 Pa (9.03E-005 mm Hg)
  Log Koa (Koawin est  ): 14.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00892 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4868 E-12 cm3/molecule-sec
      Half-Life =     7.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    86.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.113E+012  hours   (2.964E+011 days)
    Half-Life from Model Lake :  7.76E+013  hours   (3.233E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.56e-009       173          1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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