ChemSpider 2D Image | 4-Methyl-2-(4-morpholinyl)-1,3-thiazole-5-carboxylic acid | C9H12N2O3S

4-Methyl-2-(4-morpholinyl)-1,3-thiazole-5-carboxylic acid

  • Molecular FormulaC9H12N2O3S
  • Average mass228.268 Da
  • Monoisotopic mass228.056870 Da
  • ChemSpider ID4984636

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

4-Methyl-2-(4-morpholinyl)-1,3-thiazol-5-carbonsäure [German] [ACD/IUPAC Name]
4-Methyl-2-(4-morpholinyl)-1,3-thiazole-5-carboxylic acid [ACD/IUPAC Name]
4-methyl-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylic acid
5-Thiazolecarboxylic acid, 4-methyl-2-(4-morpholinyl)- [ACD/Index Name]
876716-89-1 [RN]
Acide 4-méthyl-2-(4-morpholinyl)-1,3-thiazole-5-carboxylique [French] [ACD/IUPAC Name]
[876716-89-1] [RN]
4-Methyl-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
4-Methyl-2-morpholin-4-yl-thiazole-5-carboxylic acid
4-methyl-2-morpholinothiazole-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10151194 [DBID]
MFCD07643242 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 437.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 218.3±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 164.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  655.7
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.591e+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 :   9.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.375E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -12.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3178
   Biowin2 (Non-Linear Model)     :   0.0529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4470
   Biowin6 (MITI Non-Linear Model):   0.2120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0823
 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):  0.00447 Pa (3.35E-005 mm Hg)
  Log Koa (Koawin est  ): 14.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000672 
       Octanol/air (Koa) model:  59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0237 
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8750 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0373 (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: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.542E+010  hours   (3.976E+009 days)
    Half-Life from Model Lake : 1.041E+012  hours   (4.337E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       9.3e-008        3.34         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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