ChemSpider 2D Image | Ethyl 2-(4-chlorophenyl)thiazole-4-carboxylate | C12H10ClNO2S

Ethyl 2-(4-chlorophenyl)thiazole-4-carboxylate

  • Molecular FormulaC12H10ClNO2S
  • Average mass267.731 Da
  • Monoisotopic mass267.012085 Da
  • ChemSpider ID2078231

More details:

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

2-(4-Chlorophényl)-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-(4-Chloro-phenyl)-thiazole-4-carboxylic acid ethyl ester
4-Thiazolecarboxylic acid, 2-(4-chlorophenyl)-, ethyl ester [ACD/Index Name]
61786-00-3 [RN]
Ethyl 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 2-(4-chlorophenyl)thiazole-4-carboxylate
Ethyl-2-(4-chlorphenyl)-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
MFCD00142031 [MDL number]
[61786-00-3] [RN]
132089-35-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000328 [DBID]
CCRIS 4693 [DBID]
ZINC00091312 [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: 389.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 189.2±29.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 68.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.73
    ACD/KOC (pH 5.5): 2294.19
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 347.73
    ACD/KOC (pH 7.4): 2294.20
    Polar Surface Area: 67 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 203.8±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-006  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  12.33
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.200E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6118
   Biowin2 (Non-Linear Model)     :   0.7809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.1271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0749
 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):  0.00432 Pa (3.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8499 E-12 cm3/molecule-sec
      Half-Life =     3.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4743
      Log Koc:  3.676 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.170 (BCF = 148)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.151E+005  hours   (2.146E+004 days)
    Half-Life from Model Lake : 5.619E+006  hours   (2.341E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0139          90.1         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.42            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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