ChemSpider 2D Image | Ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C21H23NO4S

Ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC21H23NO4S
  • Average mass385.477 Da
  • Monoisotopic mass385.134766 Da
  • ChemSpider ID2229450

More details:

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

2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-8-én-4-yl)-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)-4,5,6,7-tetrahydro-6-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
1005281-92-4 [RN]
ethyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-8-en-4-yl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 2-{3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

MLS000581349 [DBID]
SMR000199968 [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: 631.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.7±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 736.86
    ACD/KOC (pH 5.5): 3927.14
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 736.86
    ACD/KOC (pH 7.4): 3927.14
    Polar Surface Area: 92 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 291.7±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  4.731
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1039 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 :   5.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0380
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4414
 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):  6.27E-008 Pa (4.7E-010 mm Hg)
  Log Koa (Koawin est  ): 11.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.9 
       Octanol/air (Koa) model:  0.0281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1848 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  6780
      Log Koc:  3.831 

 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 = 1.915 (BCF = 82.31)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+006  hours   (8.919E+004 days)
    Half-Life from Model Lake : 2.335E+007  hours   (9.73E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0338          0.79         1000       
   Water     18              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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