ChemSpider 2D Image | Ethyl (2E)-4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-butenoate | C15H18N2O4S

Ethyl (2E)-4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-butenoate

  • Molecular FormulaC15H18N2O4S
  • Average mass322.379 Da
  • Monoisotopic mass322.098724 Da
  • ChemSpider ID1602760

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[(3-Carbamoyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)amino]-4-oxo-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-4-oxo-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-butenoate [ACD/IUPAC Name]
Ethyl-(2E)-4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
(E)-ethyl 4-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-4-oxobut-2-enoate
3-(3-Carbamoyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl)-acrylic acid ethyl ester
3-(3-Carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-ylcarbamoyl)acrylic acid,ethyl ester
85930-55-8 [RN]
ethyl (2E)-3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]prop-2-enoate
ethyl (2E)-3-[N-(3-carbamoyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))carbamoyl]prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00836329 [DBID]
ZINC02696440 [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: 504.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.6±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.95
ACD/KOC (pH 5.5): 406.05
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.93
ACD/KOC (pH 7.4): 405.90
Polar Surface Area: 127 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 240.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  26.85
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1554.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2979
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3403
   Biowin6 (MITI Non-Linear Model):   0.1378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8120
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  2.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6944 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 216.6254 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.593 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.5
      Log Koc:  2.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.131E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.643  days   
  Kb Half-Life at pH 7:       1.031  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.580 (BCF = 38)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.844E+011  hours   (2.018E+010 days)
    Half-Life from Model Lake : 5.285E+012  hours   (2.202E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       1.81e-005       1.19         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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