ChemSpider 2D Image | N-[2-(Dibutylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide | C24H38N4O4S

N-[2-(Dibutylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

  • Molecular FormulaC24H38N4O4S
  • Average mass478.648 Da
  • Monoisotopic mass478.261383 Da
  • ChemSpider ID20261863

More details:

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

3-Quinolinecarboxamide, N-[2-(dibutylamino)ethyl]-6-[(dimethylamino)sulfonyl]-1-ethyl-1,4-dihydro-4-oxo- [ACD/Index Name]
N-[2-(Dibutylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxo-1,4-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[2-(Dibutylamino)éthyl]-6-(diméthylsulfamoyl)-1-éthyl-4-oxo-1,4-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(Dibutylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]
N-[2-(DIBUTYLAMINO)ETHYL]-6-(DIMETHYLSULFAMOYL)-1-ETHYL-4-OXOQUINOLINE-3-CARBOXAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.551
Molar Refractivity: 132.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 17.87
Polar Surface Area: 98 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 414.1±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-015  (Modified Grain method)
    Subcooled liquid VP: 3.67E-012 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):  0.06883
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.758E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -18.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5430
   Biowin2 (Non-Linear Model)     :   0.0904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1518  (months      )
   Biowin4 (Primary Survey Model) :   3.3025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1595
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4326
 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):  4.89E-010 Pa (3.67E-012 mm Hg)
  Log Koa (Koawin est  ): 21.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E+003 
       Octanol/air (Koa) model:  1.18E+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 = 133.9107 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.673E+004
      Log Koc:  4.223 

 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 = 1.257 (BCF = 18.09)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.903E+016  hours   (2.46E+015 days)
    Half-Life from Model Lake : 6.439E+017  hours   (2.683E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       5.1e-008        1.89         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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