ChemSpider 2D Image | methyl 4-amino-2-morpholinothiazole-5-carboxylate | C9H13N3O3S

methyl 4-amino-2-morpholinothiazole-5-carboxylate

  • Molecular FormulaC9H13N3O3S
  • Average mass243.283 Da
  • Monoisotopic mass243.067764 Da
  • ChemSpider ID2044789

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

4-Amino-2-(4-morpholinyl)-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-amino-2-(4-morpholinyl)-, methyl ester [ACD/Index Name]
99967-78-9 [RN]
Methyl 4-amino-2-(4-morpholinyl)-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
methyl 4-amino-2-(morpholin-4-yl)-1,3-thiazole-5-carboxylate
methyl 4-amino-2-morpholinothiazole-5-carboxylate
Methyl-4-amino-2-(4-morpholinyl)-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[99967-78-9] [RN]
methyl 4-amino-2-morpholin-4-yl-1,3-thiazole-5-carboxylate
METHYL 4-AMINO-2-MORPHOLINO-1,3-THIAZOLE-5-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00169580 [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: 420.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.9±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 60.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.42
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.80
    ACD/KOC (pH 5.5): 52.77
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 53.58
    Polar Surface Area: 106 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 175.6±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-006  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  1.059e+004
       log Kow used: 0.45 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.592E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -13.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0195
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1704
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1616
 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):  0.00501 Pa (3.76E-005 mm Hg)
  Log Koa (Koawin est  ): 13.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0212 
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4366 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.47
      Log Koc:  1.129 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.613E+011  hours   (4.005E+010 days)
    Half-Life from Model Lake : 1.049E+013  hours   (4.369E+011 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       1.33e-008       3.36         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

    Click to predict properties on the Chemicalize site


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