ChemSpider 2D Image | 1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine | C14H12N2O2S

1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine

  • Molecular FormulaC14H12N2O2S
  • Average mass272.322 Da
  • Monoisotopic mass272.061951 Da
  • ChemSpider ID1221354

More details:

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

1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
1-(4-METHYLBENZENESULFONYL)PYRROLO[2,3-B]PYRIDINE
1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
1-[(4-Methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]pyridine, 1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
348640-02-8 [RN]
[348640-02-8] [RN]
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
More...

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

MFCD02083277 [DBID]
AN-584/43363401 [DBID]
CCRIS 4693 [DBID]
MLS000331284 [DBID]
SMR000168748 [DBID]
ZINC01392844 [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: 470.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.2±29.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 76.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.38
    ACD/KOC (pH 5.5): 428.71
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.39
    ACD/KOC (pH 7.4): 428.73
    Polar Surface Area: 60 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 207.4±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  60.36
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6726
   Biowin2 (Non-Linear Model)     :   0.4302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0174
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3946
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  12.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2243 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.592E+004
      Log Koc:  4.555 

 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 = 1.525 (BCF = 33.5)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+009  hours   (1.106E+008 days)
    Half-Life from Model Lake : 2.896E+010  hours   (1.207E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       5e-006          1.65         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement