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ChemSpider 2D Image | MFCD00524725 | C5H6N2O2S

MFCD00524725

  • Molecular FormulaC5H6N2O2S
  • Average mass158.178 Da
  • Monoisotopic mass158.014999 Da
  • ChemSpider ID1683185

More details:






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

(2-amino-1,3-thiazol-3-ium-3-yl)acetate
(2-Imino-1,3-thiazol-3(2H)-yl)acetic acid [ACD/IUPAC Name]
(2-Imino-1,3-thiazol-3(2H)-yl)essigsäure [German] [ACD/IUPAC Name]
(2-Imino-thiazol-3-yl)-acetic acid
2-(2-imino-2,3-dihydro-1,3-thiazol-3-yl)acetic acid
23576-80-9 [RN]
3(2H)-Thiazoleacetic acid, 2-imino- [ACD/Index Name]
463928-75-8 [RN]
Acide (2-imino-1,3-thiazol-3(2H)-yl)acétique [French] [ACD/IUPAC Name]
MFCD00187813 [MDL number]
More...

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

BAS 03381032 [DBID]
SDCCGMLS-0064718.P001 [DBID]
ZINC02900800 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 321.3±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±6.0 kJ/mol
    Flash Point: 148.1±28.4 °C
    Index of Refraction: 1.686
    Molar Refractivity: 38.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): -2.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 72.5±7.0 dyne/cm
    Molar Volume: 101.0±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) =  -0.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  332.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  120.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.85E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000338 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):  2.181e+005
           log Kow used: -0.12 (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:
           Aromatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.15E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.697E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.12  (KowWin est)
      Log Kaw used:  -11.056  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.936
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5107
       Biowin2 (Non-Linear Model)     :   0.3739
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0771  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8953  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3279
       Biowin6 (MITI Non-Linear Model):   0.1837
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5802
     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):  0.0451 Pa (0.000338 mm Hg)
      Log Koa (Koawin est  ): 10.936
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.66E-005 
           Octanol/air (Koa) model:  0.0212 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0024 
           Mackay model           :  0.0053 
           Octanol/air (Koa) model:  0.629 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  78.5113 E-12 cm3/molecule-sec
          Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.635 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00385 (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: -0.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.436E+009  hours   (1.432E+008 days)
        Half-Life from Model Lake : 3.748E+010  hours   (1.562E+009 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       5.06e-006       3.27         1000       
       Water     38.6            360          1000       
       Soil      61.3            720          1000       
       Sediment  0.0711          3.24e+003    0          
         Persistence Time: 582 hr
    
    
    
    
                        

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