ChemSpider 2D Image | N-[5-(4-morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-2-oxo-1H-quinoline-4-carboxamide | C24H26N4O5S

N-[5-(4-morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-2-oxo-1H-quinoline-4-carboxamide

  • Molecular FormulaC24H26N4O5S
  • Average mass482.552 Da
  • Monoisotopic mass482.162384 Da
  • ChemSpider ID4053826

More details:

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

4-Quinolinecarboxamide, 1,2-dihydro-N-[5-(4-morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-2-oxo- [ACD/Index Name]
N-[5-(4-Morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-2-oxo-1,2-dihydro-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[5-(4-Morpholinylsulfonyl)-2-(1-pyrrolidinyl)phényl]-2-oxo-1,2-dihydro-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[5-(4-Morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide [ACD/IUPAC Name]
N-[5-(4-morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-2-oxo-1H-quinoline-4-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 126.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 142.40
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.17
ACD/KOC (pH 7.4): 142.56
Polar Surface Area: 116 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 339.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-018  (Modified Grain method)
    Subcooled liquid VP: 4.76E-015 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):  2.162
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -19.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3855
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7609  (months      )
   Biowin4 (Primary Survey Model) :   3.2646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3320
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3334
 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):  6.35E-013 Pa (4.76E-015 mm Hg)
  Log Koa (Koawin est  ): 22.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E+006 
       Octanol/air (Koa) model:  4.07E+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 = 192.3870 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 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    :  1.992E+004
      Log Koc:  4.299 

 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 = 1.673 (BCF = 47.07)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.266E+017  hours   (3.028E+016 days)
    Half-Life from Model Lake : 7.927E+018  hours   (3.303E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       4.67e-006       1.21         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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