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Search term: MF = 'C_{15}H_{13}ClN_{2}O_{3}S'
ChemSpider 2D Image | Methyl 2-{[(2E)-3-(4-chlorophenyl)-2-propenoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate | C15H13ClN2O3S

Methyl 2-{[(2E)-3-(4-chlorophenyl)-2-propenoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC15H13ClN2O3S
  • Average mass336.793 Da
  • Monoisotopic mass336.033539 Da
  • ChemSpider ID697613

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(4-Chlorophényl)-2-propenoyl]amino}-4-méthyl-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[(2E)-3-(4-chlorophenyl)-1-oxo-2-propen-1-yl]amino]-4-methyl-, methyl ester [ACD/Index Name]
Methyl 2-{[(2E)-3-(4-chlorophenyl)-2-propenoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(2E)-3-(4-chlorphenyl)-2-propenoyl]amino}-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
(E)-methyl 2-(3-(4-chlorophenyl)acrylamido)-4-methylthiazole-5-carboxylate
431886-26-9 [RN]
methyl 2-[(2E)-3-(4-chlorophenyl)prop-2-enamido]-4-methyl-1,3-thiazole-5-carboxylate
methyl 2-[(2E)-3-(4-chlorophenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
methyl 2-{[(2E)-3-(4-chlorophenyl)prop-2-enoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

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

ZINC00302522 [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: 1.666
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 260.21
ACD/KOC (pH 5.5): 1787.58
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 24.68
ACD/KOC (pH 7.4): 169.54
Polar Surface Area: 97 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 240.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-010  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  3.754
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.321E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -13.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8438
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2738
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9423
 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):  4.59E-006 Pa (3.44E-008 mm Hg)
  Log Koa (Koawin est  ): 17.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  7.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7832 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.4432 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.634 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.045 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2015
      Log Koc:  3.304 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.273 (BCF = 187.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+012  hours   (8.2E+010 days)
    Half-Life from Model Lake : 2.147E+013  hours   (8.945E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.46e-007       7.88         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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