Found 1667 results

Search term: MF = 'C_{13}H_{11}ClN_{2}O_{3}S'
ChemSpider 2D Image | Ethyl {[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}(oxo)acetate | C13H11ClN2O3S

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

  • Molecular FormulaC13H11ClN2O3S
  • Average mass310.756 Da
  • Monoisotopic mass310.017883 Da
  • ChemSpider ID1436652

More details:

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

{[4-(4-Chlorophényl)-1,3-thiazol-2-yl]amino}(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(4-chlorophenyl)-2-thiazolyl]amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl {[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}(oxo)acetate [ACD/IUPAC Name]
Ethyl-{[4-(4-chlorphenyl)-1,3-thiazol-2-yl]amino}(oxo)acetat [German] [ACD/IUPAC Name]
(p-Chlorophenyl-4 thiazolyl-2) oxamate d'ethyle [French]
(p-Chlorophenyl-4 thiazolyl-2) oxamate d'ethyle [French]
74531-91-2 [RN]
AC1LXIKT
Acetic acid, ((4-(4-chlorophenyl)-2-thiazolyl)amino)oxo-, ethyl ester
Acetic acid, [[4-(4-chlorophenyl)-2-thiazolyl]amino]oxo-, ethyl ester
More...

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

F 1864 [DBID]
ZINC02217689 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.626
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 21.06
    ACD/KOC (pH 5.5): 185.70
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 1.55
    ACD/KOC (pH 7.4): 13.66
    Polar Surface Area: 97 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 218.9±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-010  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  43.24
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.501E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -12.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8015
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3551
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4929
 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):  9.59E-006 Pa (7.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5865 E-12 cm3/molecule-sec
      Half-Life =     1.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354.1
      Log Koc:  2.549 

 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 = 1.455 (BCF = 28.52)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.21E+011  hours   (9.209E+009 days)
    Half-Life from Model Lake : 2.411E+012  hours   (1.005E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       6.47e-007       46           1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement