ChemSpider 2D Image | [2-(4-Ethoxy-phenylamino)-thiazol-4-yl]-acetic acid | C13H14N2O3S

[2-(4-Ethoxy-phenylamino)-thiazol-4-yl]-acetic acid

  • Molecular FormulaC13H14N2O3S
  • Average mass278.327 Da
  • Monoisotopic mass278.072510 Da
  • ChemSpider ID735878

More details:

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

[2-(4-Ethoxy-phenylamino)-thiazol-4-yl]-acetic acid
{2-[(4-Ethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid [ACD/IUPAC Name]
{2-[(4-Ethoxyphenyl)amino]-1,3-thiazol-4-yl}essigsäure [German] [ACD/IUPAC Name]
2-{2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid
335398-82-8 [RN]
4-Thiazoleacetic acid, 2-[(4-ethoxyphenyl)amino]- [ACD/Index Name]
Acide {2-[(4-éthoxyphényl)amino]-1,3-thiazol-4-yl}acétique [French] [ACD/IUPAC Name]
[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]acetic acid
2-(2-((4-Ethoxyphenyl)amino)thiazol-4-yl)acetic acid
2-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]acetic acid
More...

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

MFCD02636884 [DBID]
BAS 02268835 [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: 477.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 242.5±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 1.97
    ACD/KOC (pH 5.5): 22.99
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 100 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 206.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  101.3
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  615.33 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 :   4.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -13.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6406
   Biowin2 (Non-Linear Model)     :   0.6498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1380
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2705
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 16.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  1.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.9693 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.6
      Log Koc:  2.327 

 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: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+012  hours   (8.461E+010 days)
    Half-Life from Model Lake : 2.215E+013  hours   (9.231E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       6.72e-009       1.86         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement