ChemSpider 2D Image | MFCD01071085 | C19H22N2O3S

MFCD01071085

  • Molecular FormulaC19H22N2O3S
  • Average mass358.455 Da
  • Monoisotopic mass358.135101 Da
  • ChemSpider ID998514
  • Double-bond stereo - Double-bond stereo


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

(2-{[(2E)-3-(4-Isopropylphényl)-2-propenoyl]amino}-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-thiazoleacetic acid, 2,3-dihydro-2-[[(2E)-3-[4-(1-methylethyl)phenyl]-1-oxo-2-propen-1-yl]imino]-, ethyl ester, (2Z)-
4-Thiazoleacetic acid, 2-[[(2E)-3-[4-(1-methylethyl)phenyl]-1-oxo-2-propen-1-yl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (2-{[(2E)-3-(4-isopropylphenyl)-2-propenoyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
Ethyl (2-{[(2E)-3-(4-isopropylphenyl)prop-2-enoyl]amino}-1,3-thiazol-4-yl)acetate
Ethyl [(2Z)-2-{[(2E)-3-(4-isopropylphenyl)prop-2-enoyl]imino}-2,3-dihydro-1,3-thiazol-4-yl]acetate
Ethyl-(2-{[(2E)-3-(4-isopropylphenyl)-2-propenoyl]amino}-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
MFCD01071085
301229-66-3 [RN]
ETHYL (2-((3-(4-ISOPROPYLPHENYL)ACRYLOYL)AMINO)-1,3-THIAZOL-4-YL)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00940045 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 688.21
ACD/KOC (pH 5.5): 3682.75
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 139.14
ACD/KOC (pH 7.4): 744.58
Polar Surface Area: 97 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 293.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.3829
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -13.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0706
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1548
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6000
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 18.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  6.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1193 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  34.7793 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.996 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.690 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+004
      Log Koc:  4.093 

 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 = 3.049 (BCF = 1119)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+012  hours   (6.57E+010 days)
    Half-Life from Model Lake :  1.72E+013  hours   (7.167E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       5.62e-007       6.12         1000       
   Water     8.73            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  15              8.1e+003     0          
     Persistence Time: 2.16e+003 hr




                    

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