ChemSpider 2D Image | Methyl 2-{[(2E)-3-(2-thienyl)-2-propenoyl]amino}benzoate | C15H13NO3S

Methyl 2-{[(2E)-3-(2-thienyl)-2-propenoyl]amino}benzoate

  • Molecular FormulaC15H13NO3S
  • Average mass287.334 Da
  • Monoisotopic mass287.061615 Da
  • ChemSpider ID1031906

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(2-Thiényl)-2-propenoyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2E)-1-oxo-3-(2-thienyl)-2-propen-1-yl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(2E)-3-(2-thienyl)-2-propenoyl]amino}benzoate [ACD/IUPAC Name]
Methyl 2-{[(2E)-3-(2-thienyl)prop-2-enoyl]amino}benzoate
Methyl-2-{[(2E)-3-(2-thienyl)-2-propenoyl]amino}benzoat [German] [ACD/IUPAC Name]
(E)-methyl 2-(3-(thiophen-2-yl)acrylamido)benzoate
100587-46-0 [RN]
2-(3-Thiophen-2-yl-acryloylamino)-benzoic acid methyl ester
benzoic acid, 2-[[(2E)-1-oxo-3-(2-thienyl)-2-propenyl]amino]-, methyl ester
benzoic acid, 2-[[1-oxo-3-(2-thienyl)-2-propenyl]amino]-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42607892 [DBID]
ZINC01003854 [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: 506.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.1±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 353.32
    ACD/KOC (pH 5.5): 2320.51
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 353.32
    ACD/KOC (pH 7.4): 2320.48
    Polar Surface Area: 84 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 218.7±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.71E-007 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):  14.08
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.57 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 :   5.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9951
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8676  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3980
   Biowin6 (MITI Non-Linear Model):   0.1795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4546
 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):  3.61E-005 Pa (2.71E-007 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.083 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.75 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6223 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.2823 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.011 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.834 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): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  768.1
      Log Koc:  2.885 

 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 = 2.017 (BCF = 104.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+009  hours   (8.108E+007 days)
    Half-Life from Model Lake : 2.123E+010  hours   (8.845E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       1.97e-005       4.9          1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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