ChemSpider 2D Image | 2-Chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-6H-thieno[2,3-b]pyrrole-5-carboxamide | C16H12ClN3O2S

2-Chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

  • Molecular FormulaC16H12ClN3O2S
  • Average mass345.803 Da
  • Monoisotopic mass345.033875 Da
  • ChemSpider ID13122482

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Chlor-N-[(3R)-2-oxo-1,2,3,4-tetrahydro-3-chinolinyl]-6H-thieno[2,3-b]pyrrol-5-carboxamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(3R)-2-oxo-1,2,3,4-tétrahydro-3-quinoléinyl]-6H-thiéno[2,3-b]pyrrole-5-carboxamide [French] [ACD/IUPAC Name]
2-Chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-6H-thieno[2,3-b]pyrrole-5-carboxamide [ACD/IUPAC Name]
2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
6H-Thieno[2,3-b]pyrrole-5-carboxamide, 2-chloro-N-[(3R)-1,2,3,4-tetrahydro-2-oxo-3-quinolinyl]- [ACD/Index Name]
2-chloro-N-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
3TH

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

Density: 1.6±0.1 g/cm3
Boiling Point: 731.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.2±32.9 °C
Index of Refraction: 1.749
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.88
ACD/KOC (pH 5.5): 1689.99
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.88
ACD/KOC (pH 7.4): 1690.02
Polar Surface Area: 102 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 220.8±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-014  (Modified Grain method)
    Subcooled liquid VP: 1.38E-011 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):  17.94
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.670E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -13.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8755
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0451  (months      )
   Biowin4 (Primary Survey Model) :   3.5258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0511
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3569
 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):  1.84E-009 Pa (1.38E-011 mm Hg)
  Log Koa (Koawin est  ): 16.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+003 
       Octanol/air (Koa) model:  1.45E+004 
   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 =  33.5739 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.823 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    :  4089
      Log Koc:  3.612 

 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 = 1.611 (BCF = 40.87)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+012  hours   (1.093E+011 days)
    Half-Life from Model Lake : 2.862E+013  hours   (1.193E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000259        7.65         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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