ChemSpider 2D Image | 2-(4-methoxyphenyl)-4-methylthiazole-5-carboxylic acid | C12H11NO3S

2-(4-methoxyphenyl)-4-methylthiazole-5-carboxylic acid

  • Molecular FormulaC12H11NO3S
  • Average mass249.286 Da
  • Monoisotopic mass249.045959 Da
  • ChemSpider ID4144185

More details:

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

2-(4-Methoxyphenyl)-4-methyl-1,3-thiazol-5-carbonsäure [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid [ACD/IUPAC Name]
2-(4-methoxyphenyl)-4-methylthiazole-5-carboxylic acid
54001-16-0 [RN]
5-Thiazolecarboxylic acid, 2-(4-methoxyphenyl)-4-methyl- [ACD/Index Name]
Acide 2-(4-méthoxyphényl)-4-méthyl-1,3-thiazole-5-carboxylique [French] [ACD/IUPAC Name]
MFCD06857928 [MDL number]
2-(4-METHOXYPHENYL)-4-METHYL-1,3-THIAZOLE-5-CARBOXYLICACID
2-(4-Methoxy-phenyl)-4-methyl-thiazole-5-carboxylic acid
4-Methyl-2-(4-methoxyphenyl)thiazole-5-carboxylic
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 454.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 228.5±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.14
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 190.2±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  38.75
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.317 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 :   3.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.819E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9923
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6175
   Biowin6 (MITI Non-Linear Model):   0.4760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4466
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 14.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  28.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2480 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  349.3
      Log Koc:  2.543 

 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: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+009  hours   (9.953E+007 days)
    Half-Life from Model Lake : 2.606E+010  hours   (1.086E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       3.69e-006       14.1         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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