ChemSpider 2D Image | MFCD01071538 | C21H23NO6S

MFCD01071538

  • Molecular FormulaC21H23NO6S
  • Average mass417.475 Da
  • Monoisotopic mass417.124603 Da
  • ChemSpider ID998511

  • Double-bond stereo - Double-bond stereo

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

3-Thiophenecarboxylic acid, 5-acetyl-2-[[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
5-Acétyl-2-{[(2E)-3-(3,4-diméthoxyphényl)-2-propenoyl]amino}-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-acetyl-2-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]amino}-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-acetyl-2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}-4-methylthiophene-3-carboxylate
Ethyl-5-acetyl-2-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]amino}-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
MFCD01071538
(E)-ethyl 5-acetyl-2-(3-(3,4-dimethoxyphenyl)acrylamido)-4-methylthiophene-3-carboxylate
290839-57-5 [RN]
ET 5-AC-2-((3-(3,4-DIMETHOXYPHENYL)ACRYLOYL)AMINO)-4-ME-3-THIOPHENECARBOXYLATE
ethyl 2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-acetyl-4-methylthiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00098394-01 [DBID]
ZINC00940041 [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: 650.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.2±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 114.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 944.36
    ACD/KOC (pH 5.5): 4690.35
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 944.32
    ACD/KOC (pH 7.4): 4690.12
    Polar Surface Area: 119 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 331.1±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-010 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):  5.338
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -15.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2584
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1490  (months      )
   Biowin4 (Primary Survey Model) :   3.7433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5783
   Biowin6 (MITI Non-Linear Model):   0.1849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6932
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 18.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  1.59E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6120 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.2720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.640 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345.3
      Log Koc:  2.538 

 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 = 0.849 (BCF = 7.068)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+014  hours   (1.047E+013 days)
    Half-Life from Model Lake : 2.742E+015  hours   (1.142E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.19e-007       3.01         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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