Found 152 results

Search term: MF = 'C_{23}H_{18}N_{2}O_{5}S_{2}'
ChemSpider 2D Image | 2-Oxo-N-[1-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-6-quinolinyl]-2H-chromene-3-carboxamide | C23H18N2O5S2

2-Oxo-N-[1-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-6-quinolinyl]-2H-chromene-3-carboxamide

  • Molecular FormulaC23H18N2O5S2
  • Average mass466.529 Da
  • Monoisotopic mass466.065704 Da
  • ChemSpider ID20420306

More details:

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

2H-1-Benzopyran-3-carboxamide, 2-oxo-N-[1,2,3,4-tetrahydro-1-(2-thienylsulfonyl)-6-quinolinyl]- [ACD/Index Name]
2-Oxo-N-[1-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-6-chinolinyl]-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
2-Oxo-N-[1-(2-thiénylsulfonyl)-1,2,3,4-tétrahydro-6-quinoléinyl]-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
2-Oxo-N-[1-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-6-quinolinyl]-2H-chromene-3-carboxamide [ACD/IUPAC Name]
2-oxo-N-(1-(thiophen-2-ylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl)-2H-chromene-3-carboxamide
2-oxo-N-[1-(2-thienylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl]-2H-chromene-3-carboxamide
2-oxo-N-[1-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl]-2H-chromene-3-carboxamide
946335-62-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.52
ACD/KOC (pH 5.5): 1068.16
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.51
ACD/KOC (pH 7.4): 1068.10
Polar Surface Area: 129 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 308.3±3.0 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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-017  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.7079
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016234 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.096E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -14.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9644
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1794  (months      )
   Biowin4 (Primary Survey Model) :   3.5405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1333
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9496
 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):  8.29E-012 Pa (6.22E-014 mm Hg)
  Log Koa (Koawin est  ): 18.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+005 
       Octanol/air (Koa) model:  3.1E+005 
   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 =  83.2690 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  8.069E+004
      Log Koc:  4.907 

 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 = 2.202 (BCF = 159.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+013  hours   (4.622E+011 days)
    Half-Life from Model Lake :  1.21E+014  hours   (5.042E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0145          2.5          1000       
   Water     9.84            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  1.67            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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