ChemSpider 2D Image | methyl 2-amino-4-(4-methoxyphenyl)thiazole-5-carboxylate | C12H12N2O3S

methyl 2-amino-4-(4-methoxyphenyl)thiazole-5-carboxylate

  • Molecular FormulaC12H12N2O3S
  • Average mass264.300 Da
  • Monoisotopic mass264.056854 Da
  • ChemSpider ID13232664

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

218631-55-1 [RN]
2-Amino-4-(4-méthoxyphényl)-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2-AMINO-4-(4-METHOXYPHENYL)-5-THIAZOLECARBOXYLIC ACID METHYL ESTER
5-Thiazolecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
methyl 2-amino-4-(4-methoxyphenyl)thiazole-5-carboxylate
Methyl-2-amino-4-(4-methoxyphenyl)-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[218631-55-1] [RN]
5-methoxycarbonyl-4-p-methoxyphenyl-2-thiazolamine
HC-2264
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.2±27.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.75
    ACD/KOC (pH 5.5): 261.64
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.78
    ACD/KOC (pH 7.4): 262.00
    Polar Surface Area: 103 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 201.6±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.36E-006 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):  142.5
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2577.5 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 :   3.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -11.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3408
   Biowin6 (MITI Non-Linear Model):   0.1148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3673
 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):  0.000581 Pa (4.36E-006 mm Hg)
  Log Koa (Koawin est  ): 14.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  49.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8096 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.3
      Log Koc:  2.495 

 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 = 1.230 (BCF = 16.97)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.404E+010  hours   (1.002E+009 days)
    Half-Life from Model Lake : 2.622E+011  hours   (1.093E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       4.05e-007       14.4         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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