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Search term: LSIYNVMXGMDGMG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(1-Methyl-4-oxo-1,4-dihydro-3-quinolinyl)methanesulfonamide | C11H12N2O3S

N-(1-Methyl-4-oxo-1,4-dihydro-3-quinolinyl)methanesulfonamide

  • Molecular FormulaC11H12N2O3S
  • Average mass252.290 Da
  • Monoisotopic mass252.056870 Da
  • ChemSpider ID169753

More details:

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

Methanesulfonamide, N-(1,4-dihydro-1-methyl-4-oxo-3-quinolinyl)- [ACD/Index Name]
N-(1-Methyl-4-oxo-1,4-dihydro-3-chinolinyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(1-Méthyl-4-oxo-1,4-dihydro-3-quinoléinyl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(1-Methyl-4-oxo-1,4-dihydro-3-quinolinyl)methanesulfonamide [ACD/IUPAC Name]
137338-43-3 [RN]
las-31180
MFCD00905994
N-(1-METHYL-4-OXOQUINOLIN-3-YL)METHANESULFONAMIDE
N-(1-METHYL-4-OXO-QUINOLIN-3-YL)METHANESULFONAMIDE

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

LAS 31180 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 386.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.7±30.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 64.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.34
    ACD/KOC (pH 5.5): 54.11
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.44
    Polar Surface Area: 75 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 177.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    Subcooled liquid VP: 7.59E-006 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):  2093
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5237e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.171E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4290
   Biowin2 (Non-Linear Model)     :   0.0373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0344
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2450
 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):  0.00101 Pa (7.59E-006 mm Hg)
  Log Koa (Koawin est  ): 9.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.000664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0967 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.0504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5938 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.219 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): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.93
      Log Koc:  1.518 

 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 = -0.602 (BCF = 0.2501)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.2E+006  hours   (2.583E+005 days)
    Half-Life from Model Lake : 6.763E+007  hours   (2.818E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0021          9.79         1000       
   Water     37.8            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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