ChemSpider 2D Image | 2-(3-Methoxyphenyl)-4-thiazoleacetic acid | C12H11NO3S

2-(3-Methoxyphenyl)-4-thiazoleacetic acid

  • Molecular FormulaC12H11NO3S
  • Average mass249.286 Da
  • Monoisotopic mass249.045959 Da
  • ChemSpider ID1559513

More details:

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

[2-(3-Methoxyphenyl)-1,3-thiazol-4-yl]acetic acid [ACD/IUPAC Name]
[2-(3-Methoxyphenyl)-1,3-thiazol-4-yl]essigsäure [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-4-thiazoleacetic acid
2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
4-Thiazoleacetic acid, 2-(3-methoxyphenyl)- [ACD/Index Name]
885272-50-4 [RN]
Acide [2-(3-méthoxyphényl)-1,3-thiazol-4-yl]acétique [French] [ACD/IUPAC Name]
(2-(3-methoxyphenyl)-1,3-thiazol-4-yl)acetic acid
[2-(3-Methoxy-phenyl)-thiazol-4-yl]-acetic acid
2-(2-(3-methoxyphenyl)thiazol-4-yl)acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 463.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 233.9±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 3.20
    ACD/KOC (pH 5.5): 37.26
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 188.9±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) =  2.27

 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):  678.4
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.71 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 :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.609E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8881
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8799  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8822  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3327
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5224
 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  ): 13.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  7.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0667 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.125 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    :  381.7
      Log Koc:  2.582 

 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: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.464E+009  hours   (2.694E+008 days)
    Half-Life from Model Lake : 7.052E+010  hours   (2.938E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       3.37e-006       6.25         1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.0997          3.24e+003    0          
     Persistence Time: 736 hr

    Click to predict properties on the Chemicalize site


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