ChemSpider 2D Image | Ethyl 2-(2-(4-chlorophenyl)thiazol-4-yl)acetate | C13H12ClNO2S

Ethyl 2-(2-(4-chlorophenyl)thiazol-4-yl)acetate

  • Molecular FormulaC13H12ClNO2S
  • Average mass281.758 Da
  • Monoisotopic mass281.027740 Da
  • ChemSpider ID134237

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

[2-(4-Chlorophényl)-1,3-thiazol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
20287-70-1 [RN]
4-Thiazoleacetic acid, 2-(4-chlorophenyl)-, ethyl ester [ACD/Index Name]
Ethyl [2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate [ACD/IUPAC Name]
Ethyl 2-(2-(4-chlorophenyl)thiazol-4-yl)acetate
ethyl 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
Ethyl-[2-(4-chlorphenyl)-1,3-thiazol-4-yl]acetat [German] [ACD/IUPAC Name]
[20287-70-1] [RN]
2-(4-chlorophenyl)-4-thiazoleacetic acid ethyl ester
BR-77951
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge3_006832 [DBID]
ZINC00113816 [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: 400.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 196.1±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 426.60
    ACD/KOC (pH 5.5): 2655.67
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 426.61
    ACD/KOC (pH 7.4): 2655.71
    Polar Surface Area: 67 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 218.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1.7E-005 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):  6.242
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3797 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.474E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.8387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2590
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0469
 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):  0.00227 Pa (1.7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0456 
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4020 E-12 cm3/molecule-sec
      Half-Life =     2.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8570
      Log Koc:  3.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.365 (BCF = 231.7)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+006  hours   (5.388E+004 days)
    Half-Life from Model Lake : 1.411E+007  hours   (5.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00577         58.3         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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