ChemSpider 2D Image | Ethyl {1-[(4-methoxyphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}(oxo)acetate | C18H16N2O6S

Ethyl {1-[(4-methoxyphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}(oxo)acetate

  • Molecular FormulaC18H16N2O6S
  • Average mass388.394 Da
  • Monoisotopic mass388.072906 Da
  • ChemSpider ID2046837

More details:

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

{1-[(4-Méthoxyphényl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine-3-acetic acid, 1-[(4-methoxyphenyl)sulfonyl]-α-oxo-, ethyl ester [ACD/Index Name]
Ethyl {1-[(4-methoxyphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}(oxo)acetate [ACD/IUPAC Name]
ethyl 2-(1-[(4-methoxyphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
Ethyl-{1-[(4-methoxyphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}(oxo)acetat [German] [ACD/IUPAC Name]
MFCD04124209 [MDL number]
860612-17-5 [RN]
ETHYL 2-(1-((4-METHOXYPHENYL)SULFONYL)-1H-PYRROLO(2,3-B)PYRIDIN-3-YL)-2-OXOACETATE
ethyl 2-[1-(4-methoxybenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate
ethyl 2-{1-[(4-methoxyphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-oxoacetate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.7±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 98.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.43
    ACD/KOC (pH 5.5): 352.83
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.43
    ACD/KOC (pH 7.4): 352.83
    Polar Surface Area: 113 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 278.3±7.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  31.52
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -16.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8687
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2116
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2894
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 18.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  2.32E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.4738 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3443
      Log Koc:  3.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.157 (BCF = 14.34)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+015  hours   (7.241E+013 days)
    Half-Life from Model Lake : 1.896E+016  hours   (7.899E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       2.7e-009        1.74         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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