ChemSpider 2D Image | 6-(Dimethylsulfamoyl)-1-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-oxo-1,4-dihydro-3-quinolinecarboxamide | C25H32N4O4S

6-(Dimethylsulfamoyl)-1-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-oxo-1,4-dihydro-3-quinolinecarboxamide

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID2493105

More details:






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

3-Quinolinecarboxamide, 6-[(dimethylamino)sulfonyl]-1-ethyl-1,4-dihydro-N-[2-[methyl(2-phenylethyl)amino]ethyl]-4-oxo- [ACD/Index Name]
6-(Dimethylsulfamoyl)-1-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-oxo-1,4-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
6-(Diméthylsulfamoyl)-1-éthyl-N-{2-[méthyl(2-phényléthyl)amino]éthyl}-4-oxo-1,4-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-(Dimethylsulfamoyl)-1-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-oxo-1,4-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]
6-(DIMETHYLSULFAMOYL)-1-ETHYL-N-{2-[METHYL(2-PHENYLETHYL)AMINO]ETHYL}-4-OXOQUINOLINE-3-CARBOXAMIDE
6-[(dimethylamino)sulfonyl]-1-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

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

MLS000095112 [DBID]
SMR000030666 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 2.60
ACD/KOC (pH 7.4): 32.29
Polar Surface Area: 98 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 392.3±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-016  (Modified Grain method)
    Subcooled liquid VP: 7.44E-013 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):  0.425
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.52 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 :   4.24E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -19.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5061
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6921  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4394
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2283
 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):  9.92E-011 Pa (7.44E-013 mm Hg)
  Log Koa (Koawin est  ): 22.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+004 
       Octanol/air (Koa) model:  6.47E+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 = 125.0271 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 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    :  3.009E+004
      Log Koc:  4.478 

 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 = 0.510 (BCF = 3.239)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.04E+018  hours   (1.267E+017 days)
    Half-Life from Model Lake : 3.316E+019  hours   (1.382E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.85e-009       2.03         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr




                    

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