ChemSpider 2D Image | 3-(Carboxymethyl)-1,3-thiazol-3-ium | C5H6NO2S

3-(Carboxymethyl)-1,3-thiazol-3-ium

  • Molecular FormulaC5H6NO2S
  • Average mass144.171 Da
  • Monoisotopic mass144.011368 Da
  • ChemSpider ID1362799

  • Charge - Charge

More details:

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

3-(Carboxymethyl)-1,3-thiazol-3-ium [ACD/IUPAC Name]
3-(Carboxymethyl)-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
3-(Carboxyméthyl)-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Thiazolium, 3-(carboxymethyl)- [ACD/Index Name]

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

AJ-333/25116003 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

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):  280.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0015  (Modified Grain method)
    Subcooled liquid VP: 0.00541 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):  1.829e+005
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9791e+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 :   6.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -7.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.8327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2452  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0253  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5385
   Biowin6 (MITI Non-Linear Model):   0.5716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7626
 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):  0.721 Pa (0.00541 mm Hg)
  Log Koa (Koawin est  ): 7.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-006 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00015 
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.000866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6205 E-12 cm3/molecule-sec
      Half-Life =     4.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.2
      Log Koc:  1.152 

 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:  6.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+006  hours   (4.818E+004 days)
    Half-Life from Model Lake : 1.261E+007  hours   (5.256E+005 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       0.0142          98           1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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