ChemSpider 2D Image | Ethyl 2-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-5-carbamoyl-4-methyl-3-thiophenecarboxylate | C19H18N2O6S

Ethyl 2-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-5-carbamoyl-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC19H18N2O6S
  • Average mass402.421 Da
  • Monoisotopic mass402.088562 Da
  • ChemSpider ID871538

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]amino}-5-carbamoyl-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-2-[[(2E)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-5-carbamoyl-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}-5-carbamoyl-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(3-Benzo[1,3]dioxol-5-yl-acryloylamino)-5-carbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester
ethyl 2-((2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)prop-2-enoylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
ETHYL 2-[[(E)-3-(1,3-BENZODIOXOL-5-YL)PROP-2-ENOYL]AMINO]-5-CARBAMOYL-4-METHYLTHIOPHENE-3-CARBOXYLATE
ethyl 2-{[(2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino}-5-carbamoyl-4-methylthiophene-3-carboxylate
ethyl 5-(aminocarbonyl)-2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-4-methyl-3-thiophenecarboxylate
MFCD01920334

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

AK-968/12513054 [DBID]
ZINC00668523 [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: 588.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.6±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.82
ACD/KOC (pH 5.5): 2308.75
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 350.81
ACD/KOC (pH 7.4): 2308.67
Polar Surface Area: 145 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 281.4±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-014  (Modified Grain method)
    Subcooled liquid VP: 7.88E-012 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):  279.7
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5012.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.499E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -14.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5104
   Biowin2 (Non-Linear Model)     :   0.6165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2495  (months      )
   Biowin4 (Primary Survey Model) :   3.8189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2568
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5553
 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):  1.05E-009 Pa (7.88E-012 mm Hg)
  Log Koa (Koawin est  ): 15.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+003 
       Octanol/air (Koa) model:  607 
   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 = 256.7117 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.999 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.224 (BCF = 1.673)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.481E+012  hours   (3.117E+011 days)
    Half-Life from Model Lake : 8.161E+013  hours   (3.4E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000349        0.837        1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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