ChemSpider 2D Image | Ethyl (2-{[(2-chlorobenzyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate | C14H15ClN2O4S2

Ethyl (2-{[(2-chlorobenzyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate

  • Molecular FormulaC14H15ClN2O4S2
  • Average mass374.863 Da
  • Monoisotopic mass374.016174 Da
  • ChemSpider ID2259404

More details:

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

(2-{[(2-Chlorobenzyl)sulfonyl]amino}-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[[(2-chlorophenyl)methyl]sulfonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (2-{[(2-chlorobenzyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(2-{[(2-chlorbenzyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
[2-(2-Chloro-phenylmethanesulfonylamino)-thiazol-4-yl]-acetic acid ethyl ester
878985-31-0 [RN]
ethyl 2-(2-((2-chlorophenyl)methylsulfonamido)thiazol-4-yl)acetate
ethyl 2-[2-({[(2-chlorophenyl)methyl]sulfonyl}amino)-1,3-thiazol-4-yl]acetate
MFCD07068194

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

ZINC04742328 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 531.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.4±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 89.32
    ACD/KOC (pH 5.5): 857.60
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 22.84
    ACD/KOC (pH 7.4): 219.28
    Polar Surface Area: 122 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 254.6±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-010  (Modified Grain method)
    Subcooled liquid VP: 5.33E-008 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):  9.481
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6155
   Biowin2 (Non-Linear Model)     :   0.5810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2295  (months      )
   Biowin4 (Primary Survey Model) :   3.3020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0736
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0542
 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):  7.11E-006 Pa (5.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  45.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7119 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2688
      Log Koc:  3.429 

 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 = 1.702 (BCF = 50.35)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.552E+009  hours   (2.73E+008 days)
    Half-Life from Model Lake : 7.148E+010  hours   (2.978E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       2.06e-005       17.4         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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