ChemSpider 2D Image | N-[(3S)-2-Oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-3-pyrrolidinyl]thieno[3,2-b]pyridine-2-sulfonamide | C19H17N5O3S2

N-[(3S)-2-Oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-3-pyrrolidinyl]thieno[3,2-b]pyridine-2-sulfonamide

  • Molecular FormulaC19H17N5O3S2
  • Average mass427.500 Da
  • Monoisotopic mass427.077271 Da
  • ChemSpider ID393112
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

N-[(3S)-2-Oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-3-pyrrolidinyl]thieno[3,2-b]pyridin-2-sulfonamid [German] [ACD/IUPAC Name]
N-[(3S)-2-Oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-3-pyrrolidinyl]thieno[3,2-b]pyridine-2-sulfonamide [ACD/IUPAC Name]
N-[(3S)-2-Oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylméthyl)-3-pyrrolidinyl]thiéno[3,2-b]pyridine-2-sulfonamide [French] [ACD/IUPAC Name]
Thieno[3,2-b]pyridine-2-sulfonamide, N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-3-pyrrolidinyl]- [ACD/Index Name]
Thieno[3,2-b]pyridine-2-sulfonic acid [2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-pyrrolidin-3-yl]-amide
14364-09-1 [RN]
209285-82-5 [RN]
N-[(3S)-2-oxo-1-{1H-pyrrolo[2,3-c]pyridin-2-ylmethyl}pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
PR2
rpr208707
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 782.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 427.0±35.7 °C
Index of Refraction: 1.780
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 44.97
Polar Surface Area: 145 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 95.5±5.0 dyne/cm
Molar Volume: 266.4±5.0 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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-016  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  55.75
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1151.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.064E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -21.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7542
   Biowin2 (Non-Linear Model)     :   0.4084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2002  (months      )
   Biowin4 (Primary Survey Model) :   3.4364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3711
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7031
 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):  8.36E-011 Pa (6.27E-013 mm Hg)
  Log Koa (Koawin est  ): 21.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+004 
       Octanol/air (Koa) model:  2.18E+009 
   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 = 235.3634 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 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    :  9.549E+005
      Log Koc:  5.980 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+020  hours   (5.276E+018 days)
    Half-Life from Model Lake : 1.381E+021  hours   (5.756E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.37e-010       1.09         1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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