ChemSpider 2D Image | methyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C19H18N2O5S

methyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC19H18N2O5S
  • Average mass386.422 Da
  • Monoisotopic mass386.093628 Da
  • ChemSpider ID943765

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(3-Nitrophényl)-2-propenoyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(2E)-3-(3-nitrophenyl)-1-oxo-2-propen-1-yl]amino]-, methyl ester [ACD/Index Name]
methyl 2-[(2E)-3-(3-nitrophenyl)prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Methyl 2-{[(2E)-3-(3-nitrophenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(2E)-3-(3-nitrophenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
(E)-methyl 2-(3-(3-nitrophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
2-[3-(3-Nitro-phenyl)-acryloylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
314282-58-1 [RN]
benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(2E)-3-(3-nitrophenyl)-1-oxo-2-propenyl]amino]-, methyl ester
benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[3-(3-nitrophenyl)-1-oxo-2-propenyl]amino]-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00836297 [DBID]
BIM-0015076.P001 [DBID]
ZINC00839036 [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: 650.7±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: 347.3±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.73
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 4982.56
    ACD/KOC (pH 5.5): 15425.12
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 4982.43
    ACD/KOC (pH 7.4): 15424.75
    Polar Surface Area: 129 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 277.4±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-012  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.2084
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4007 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 :   1.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.806E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7522
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1119  (months      )
   Biowin4 (Primary Survey Model) :   3.4792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1810
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8659
 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):  6.33E-008 Pa (4.75E-010 mm Hg)
  Log Koa (Koawin est  ): 17.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.4 
       Octanol/air (Koa) model:  1.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.0813 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 227.7413 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.564 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    :  1.004E+004
      Log Koc:  4.002 

 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 = 2.781 (BCF = 604.3)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.058E+011  hours   (2.524E+010 days)
    Half-Life from Model Lake : 6.608E+012  hours   (2.753E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       2.56e-005       1.09         1000       
   Water     7.64            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.9             1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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