ChemSpider 2D Image | ethyl (2E)-3-{[4-(2,3-dihydroindole-1-sulfonyl)phenyl]carbamoyl}prop-2-enoate | C20H20N2O5S

ethyl (2E)-3-{[4-(2,3-dihydroindole-1-sulfonyl)phenyl]carbamoyl}prop-2-enoate

  • Molecular FormulaC20H20N2O5S
  • Average mass400.448 Da
  • Monoisotopic mass400.109283 Da
  • ChemSpider ID1602773

  • Double-bond stereo - Double-bond stereo

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

(2E)-4-{[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phényl]amino}-4-oxo-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[4-[(2,3-dihydro-1H-indol-1-yl)sulfonyl]phenyl]amino]-4-oxo-, ethyl ester, (2E)- [ACD/Index Name]
ethyl (2E)-3-{[4-(2,3-dihydro-1H-indole-1-sulfonyl)phenyl]carbamoyl}prop-2-enoate
ethyl (2E)-3-{[4-(2,3-dihydroindole-1-sulfonyl)phenyl]carbamoyl}prop-2-enoate
Ethyl (2E)-4-{[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)phenyl]amino}-4-oxo-2-butenoate [ACD/IUPAC Name]
Ethyl-(2E)-4-{[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)phenyl]amino}-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
(E)-ethyl 4-((4-(indolin-1-ylsulfonyl)phenyl)amino)-4-oxobut-2-enoate
3-[4-(2,3-Dihydro-indole-1-sulfonyl)-phenylcarbamoyl]-acrylic acid ethyl ester
327069-73-8 [RN]
ethyl (2E)-3-{N-[4-(indolinylsulfonyl)phenyl]carbamoyl}prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02172045 [DBID]
ZINC02696513 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 104.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.03
    ACD/KOC (pH 5.5): 443.76
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.01
    ACD/KOC (pH 7.4): 443.52
    Polar Surface Area: 101 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 293.1±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.2659
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.025E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -12.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9959
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0831
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7658
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 17.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  1.21E+005 
   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 =  40.3911 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.3221 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.178 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.106 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6824
      Log Koc:  3.834 

 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 = 2.959 (BCF = 910.5)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.199E+011  hours   (1.75E+010 days)
    Half-Life from Model Lake : 4.581E+012  hours   (1.909E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000215        6.23         1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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