ChemSpider 2D Image | 2-Acetyl-1,3-thiazole-4-carboxylic acid | C6H5NO3S

2-Acetyl-1,3-thiazole-4-carboxylic acid

  • Molecular FormulaC6H5NO3S
  • Average mass171.174 Da
  • Monoisotopic mass170.999008 Da
  • ChemSpider ID167891

More details:






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

2-Acetyl-1,3-thiazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-Acetyl-1,3-thiazole-4-carboxylic acid [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-acetyl- [ACD/Index Name]
Acide 2-acétyl-1,3-thiazole-4-carboxylique [French] [ACD/IUPAC Name]
13139-47-4 [RN]
15262-94-9 [RN]
2-acetylthiazole-4-carboxylic acid
2-Atca
MFCD00209941

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 380.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 183.6±25.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 39.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): -1.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 116.2±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) =  0.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  324.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  117.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.28E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000521 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):  2.039e+004
           log Kow used: 0.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.135e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.40E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.937E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.55  (KowWin est)
      Log Kaw used:  -11.242  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.792
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8497
       Biowin2 (Non-Linear Model)     :   0.9274
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8863  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7062
       Biowin6 (MITI Non-Linear Model):   0.7315
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5348
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0695 Pa (0.000521 mm Hg)
      Log Koa (Koawin est  ): 11.792
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.32E-005 
           Octanol/air (Koa) model:  0.152 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00156 
           Mackay model           :  0.00344 
           Octanol/air (Koa) model:  0.924 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.9702 E-12 cm3/molecule-sec
          Half-Life =    11.025 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0025 (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: 0.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.471E+009  hours   (2.28E+008 days)
        Half-Life from Model Lake : 5.969E+010  hours   (2.487E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       3.24e-006       264          1000       
       Water     37.2            360          1000       
       Soil      62.7            720          1000       
       Sediment  0.0704          3.24e+003    0          
         Persistence Time: 591 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement