ChemSpider 2D Image | MFCD00335802 | C21H20N2O5S

MFCD00335802

  • Molecular FormulaC21H20N2O5S
  • Average mass412.459 Da
  • Monoisotopic mass412.109283 Da
  • ChemSpider ID848481

More details:

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

2-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00335802
60442-43-5 [RN]
ethyl 2-(2-(1,3-dioxoisoindolin-2-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-(1,3-dioxobenzo[c]azolin-2-yl)acetylamino]-4,5,6,7-tetrahydrobenzo[ b]thiophene-3-carboxylate

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

BAS 01655052 [DBID]
BIM-0023650.P001 [DBID]
CBMicro_023548 [DBID]
ZINC00622698 [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: 663.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.3±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 712.82
    ACD/KOC (pH 5.5): 3835.00
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 712.81
    ACD/KOC (pH 7.4): 3834.95
    Polar Surface Area: 121 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 291.8±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-016  (Modified Grain method)
    Subcooled liquid VP: 4.65E-013 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):  1.228
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4911 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -14.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0449
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2240  (months      )
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0156
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4529
 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):  6.2E-011 Pa (4.65E-013 mm Hg)
  Log Koa (Koawin est  ): 18.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+004 
       Octanol/air (Koa) model:  2.82E+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 =  84.7966 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  446.6
      Log Koc:  2.650 

 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 = 2.293 (BCF = 196.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.206E+012  hours   (3.003E+011 days)
    Half-Life from Model Lake : 7.862E+013  hours   (3.276E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00317         3.03         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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