ChemSpider 2D Image | (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE | C20H19ClN4O4S

(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

  • Molecular FormulaC20H19ClN4O4S
  • Average mass446.907 Da
  • Monoisotopic mass446.081543 Da
  • ChemSpider ID10160347
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
1(2H)-Quinolineacetamide, 3-[[(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)carbonyl]amino]-3,4-dihydro-N-(2-hydroxyethyl)-2-oxo-, (3S)- [ACD/Index Name]
2-Chlor-N-[(3S)-1-{2-[(2-hydroxyethyl)amino]-2-oxoethyl}-2-oxo-1,2,3,4-tetrahydro-3-chinolinyl]-6H-thieno[2,3-b]pyrrol-5-carboxamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(3S)-1-{2-[(2-hydroxyéthyl)amino]-2-oxoéthyl}-2-oxo-1,2,3,4-tétrahydro-3-quinoléinyl]-6H-thiéno[2,3-b]pyrrole-5-carboxamide [French] [ACD/IUPAC Name]
2-Chloro-N-[(3S)-1-{2-[(2-hydroxyethyl)amino]-2-oxoethyl}-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-6H-thieno[2,3-b]pyrrole-5-carboxamide [ACD/IUPAC Name]
2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
FRX

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 936.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.7±3.0 kJ/mol
Flash Point: 519.9±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.11
ACD/KOC (pH 5.5): 416.93
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.11
ACD/KOC (pH 7.4): 416.93
Polar Surface Area: 143 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 85.0±5.0 dyne/cm
Molar Volume: 286.0±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  781.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-023  (Modified Grain method)
    Subcooled liquid VP: 2.1E-019 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):  207.1
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -21.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1962
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9274  (months      )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0841
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7140
 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):  2.8E-017 Pa (2.1E-019 mm Hg)
  Log Koa (Koawin est  ): 22.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+011 
       Octanol/air (Koa) model:  2.34E+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 =  50.8170 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.526 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    :  659.1
      Log Koc:  2.819 

 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 = -0.560 (BCF = 0.2756)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.501E+020  hours   (1.875E+019 days)
    Half-Life from Model Lake :  4.91E+021  hours   (2.046E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000372        5.05         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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