ChemSpider 2D Image | Diethyl 3-methyl-5-{[(2E)-3-(5-methyl-2-furyl)-2-propenoyl]amino}-2,4-thiophenedicarboxylate | C19H21NO6S

Diethyl 3-methyl-5-{[(2E)-3-(5-methyl-2-furyl)-2-propenoyl]amino}-2,4-thiophenedicarboxylate

  • Molecular FormulaC19H21NO6S
  • Average mass391.438 Da
  • Monoisotopic mass391.108948 Da
  • ChemSpider ID1099996

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[[(2E)-3-(5-methyl-2-furanyl)-1-oxo-2-propen-1-yl]amino]-, diethyl ester [ACD/Index Name]
3-Méthyl-5-{[(2E)-3-(5-méthyl-2-furyl)-2-propenoyl]amino}-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 3-methyl-5-{[(2E)-3-(5-methyl-2-furyl)-2-propenoyl]amino}-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diethyl 3-methyl-5-{[(2E)-3-(5-methyl-2-furyl)prop-2-enoyl]amino}thiophene-2,4-dicarboxylate
Diethyl-3-methyl-5-{[(2E)-3-(5-methyl-2-furyl)-2-propenoyl]amino}-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
3-Methyl-5-[3-(5-methyl-furan-2-yl)-acryloylamino]-thiophene-2,4-dicarboxylic acid diethyl ester
diethyl 3-methyl-5-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
diethyl 3-methyl-5-{[(2E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino}thiophene-2,4-dicarboxylate
ethyl 2-[(2E)-3-(5-methyl(2-furyl))prop-2-enoylamino]-5-(ethoxycarbonyl)-4-methylthiophene-3-carboxylate
MFCD03375854

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

ZINC01139127 [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: 557.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.1±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.28
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4428.15
    ACD/KOC (pH 5.5): 14176.17
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4427.88
    ACD/KOC (pH 7.4): 14175.33
    Polar Surface Area: 123 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 305.0±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-011  (Modified Grain method)
    Subcooled liquid VP: 8.93E-009 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):  1.274
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.335 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 :   7.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2290
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5731
   Biowin6 (MITI Non-Linear Model):   0.2338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5767
 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):  1.19E-006 Pa (8.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  8.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4103 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 144.0703 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.908 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.891 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1815
      Log Koc:  3.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.396 (BCF = 248.9)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+011  hours   (6.856E+009 days)
    Half-Life from Model Lake : 1.795E+012  hours   (7.479E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       7.42e-006       1.7          1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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