ChemSpider 2D Image | 2-((4-Methoxyphenyl)amino)thiazole-4-carboxylic acid | C11H10N2O3S

2-((4-Methoxyphenyl)amino)thiazole-4-carboxylic acid

  • Molecular FormulaC11H10N2O3S
  • Average mass250.274 Da
  • Monoisotopic mass250.041214 Da
  • ChemSpider ID2040380

More details:

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

165682-75-7 [RN]
2-((4-Methoxyphenyl)amino)thiazole-4-carboxylic acid
2-[(4-Methoxyphenyl)amino]-1,3-thiazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid [ACD/IUPAC Name]
2-[(4-Methoxyphenyl)amino]-4-thiazolecarboxylic acid
4-Thiazolecarboxylic acid, 2-[(4-methoxyphenyl)amino]- [ACD/Index Name]
Acide 2-[(4-méthoxyphényl)amino]-1,3-thiazole-4-carboxylique [French] [ACD/IUPAC Name]
2-((4-Methoxyphenyl)amino)-1,3-thiazole-4-carboxylic acid
2-(4-Methoxy-phenylamino)-thiazole-4-carboxylic
2-(4-methoxyphenylamino)thiazole-4-carboxylic acid
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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: 1.4±0.1 g/cm3
Boiling Point: 466.7±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 236.0±30.4 °C
Index of Refraction: 1.676
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.72
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 174.7±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  64.17
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  493.2 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 :   8.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.852E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -13.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.9019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4236
   Biowin6 (MITI Non-Linear Model):   0.1768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4451
 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):  0.000648 Pa (4.86E-006 mm Hg)
  Log Koa (Koawin est  ): 16.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00463 
       Octanol/air (Koa) model:  6.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7463 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.79
      Log Koc:  1.805 

 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: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+012  hours   (4.341E+010 days)
    Half-Life from Model Lake : 1.137E+013  hours   (4.736E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       8.28e-009       1.99         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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