ChemSpider 2D Image | 2-[2-Aminothiazol-4-yl]-2-hydroxyiminoacetic acid | C5H5N3O3S

2-[2-Aminothiazol-4-yl]-2-hydroxyiminoacetic acid

  • Molecular FormulaC5H5N3O3S
  • Average mass187.176 Da
  • Monoisotopic mass187.005157 Da
  • ChemSpider ID4911610

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-(2-Amino-1,3-thiazol-4-yl)(hydroxyimino)acetic acid [ACD/IUPAC Name]
(2Z)-(2-Amino-1,3-thiazol-4-yl)(hydroxyimino)essigsäure [German] [ACD/IUPAC Name]
(2Z)-(2-amino-1,3-thiazol-4-yl)(hydroxyimino)ethanoic acid
(Z)-2-(2-Aminothiazol-4-yl)-2-(hydroxyimino)acetic acid
2-(2-Aminothiazole-4-yl)-2-hydroxyiminoacetic acid
2-[2-Aminothiazol-4-yl]-2-hydroxyiminoacetic acid
4-Thiazoleacetic acid, 2-amino-α-(hydroxyimino)-, (αZ)- [ACD/Index Name]
66338-96-3 [RN]
Acide (2Z)-(2-amino-1,3-thiazol-4-yl)(hydroxyimino)acétique [French] [ACD/IUPAC Name]
(2-Aminothiazol-4-yl)hydroxyimino acetic acid
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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: 1.9±0.1 g/cm3
    Boiling Point: 539.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 280.0±27.9 °C
    Index of Refraction: 1.798
    Molar Refractivity: 41.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.69
    ACD/LogD (pH 5.5): -2.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 137 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 98.5±7.0 dyne/cm
    Molar Volume: 97.1±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1969
       log Kow used: 2.12 (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:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.268E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -15.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4974
   Biowin2 (Non-Linear Model)     :   0.2864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0152  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1870
   Biowin6 (MITI Non-Linear Model):   0.0547
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 17.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  5.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5732 E-12 cm3/molecule-sec
      Half-Life =     1.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.53
      Log Koc:  1.098 

 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: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.023E+013  hours   (2.509E+012 days)
    Half-Life from Model Lake :  6.57E+014  hours   (2.738E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       1.64e-009       46.1         1000       
   Water     21.5            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 722 hr

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