ChemSpider 2D Image | WAY-208466 | C17H18FN3O2S

WAY-208466

  • Molecular FormulaC17H18FN3O2S
  • Average mass347.407 Da
  • Monoisotopic mass347.110382 Da
  • ChemSpider ID8513202

More details:

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

1H-Pyrrolo[2,3-b]pyridine-1-ethanamine, 3-[(3-fluorophenyl)sulfonyl]-N,N-dimethyl- [ACD/Index Name]
2-{3-[(3-Fluorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}-N,N-dimethylethanamine [ACD/IUPAC Name]
2-{3-[(3-Fluorophényl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-{3-[(3-Fluorphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
3-[(3-Fluorophenyl)sulfonyl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-1-ethanamine hydrochloride (1:2)
633304-27-5 [RN]
MFCD28384460
WAY-208466
{2-[3-(3-Fluoro-benzenesulfonyl)-pyrrolo[2,3-b]pyridin-1-yl]-ethyl}-dimethyl-amine
1207064-61-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0AXW9ALG9W [DBID]
UNII:0AXW9ALG9W [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: 532.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.6±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 93.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.53
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 6.23
    ACD/KOC (pH 7.4): 77.76
    Polar Surface Area: 64 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 268.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-007 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):  1079
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1175.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.948E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4331
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7697  (months      )
   Biowin4 (Primary Survey Model) :   3.0720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2235
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1094
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 15.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8092 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.059E+005
      Log Koc:  5.314 

 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 = 0.907 (BCF = 8.076)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+012  hours   (5.173E+010 days)
    Half-Life from Model Lake : 1.354E+013  hours   (5.643E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       6.65e-008       2.26         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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