ChemSpider 2D Image | N-{(3S)-1-[(1-Amino-7-isoquinolinyl)methyl]-2-oxo-3-pyrrolidinyl}thieno[3,2-b]pyridine-2-sulfonamide | C21H19N5O3S2

N-{(3S)-1-[(1-Amino-7-isoquinolinyl)methyl]-2-oxo-3-pyrrolidinyl}thieno[3,2-b]pyridine-2-sulfonamide

  • Molecular FormulaC21H19N5O3S2
  • Average mass453.537 Da
  • Monoisotopic mass453.092926 Da
  • ChemSpider ID393111

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-{(3S)-1-[(1-Amino-7-isochinolinyl)methyl]-2-oxo-3-pyrrolidinyl}thieno[3,2-b]pyridin-2-sulfonamid [German] [ACD/IUPAC Name]
N-{(3S)-1-[(1-Amino-7-isoquinoléinyl)méthyl]-2-oxo-3-pyrrolidinyl}thiéno[3,2-b]pyridine-2-sulfonamide [French] [ACD/IUPAC Name]
N-{(3S)-1-[(1-Amino-7-isoquinolinyl)methyl]-2-oxo-3-pyrrolidinyl}thieno[3,2-b]pyridine-2-sulfonamide [ACD/IUPAC Name]
Thieno[3,2-b]pyridine-2-sulfonamide, N-[(3S)-1-[(1-amino-7-isoquinolinyl)methyl]-2-oxo-3-pyrrolidinyl]- [ACD/Index Name]
THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL316053/
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
rpr208815

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

815 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 792.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 432.9±35.7 °C
Index of Refraction: 1.780
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.93
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 9.80
ACD/KOC (pH 7.4): 145.40
Polar Surface Area: 155 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 93.1±5.0 dyne/cm
Molar Volume: 289.5±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-017  (Modified Grain method)
    Subcooled liquid VP: 9.48E-014 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):  7.338
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  910.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.863E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -22.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5080
   Biowin2 (Non-Linear Model)     :   0.0662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0078  (months      )
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5980
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0764
 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):  1.26E-011 Pa (9.48E-014 mm Hg)
  Log Koa (Koawin est  ): 23.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+005 
       Octanol/air (Koa) model:  7.16E+010 
   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 = 182.4302 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 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    :  2.912E+006
      Log Koc:  6.464 

 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 = 0.360 (BCF = 2.289)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.203E+020  hours   (2.585E+019 days)
    Half-Life from Model Lake : 6.767E+021  hours   (2.82E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.36e-010       1.41         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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