ChemSpider 2D Image | 1-Ethyl-4-hydroxy-2-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-1,2-dihydro-3-quinolinecarboxamide | C14H13N5O5S2

1-Ethyl-4-hydroxy-2-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-1,2-dihydro-3-quinolinecarboxamide

  • Molecular FormulaC14H13N5O5S2
  • Average mass395.414 Da
  • Monoisotopic mass395.035797 Da
  • ChemSpider ID21350224

More details:

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

1-Ethyl-4-hydroxy-2-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-1,2-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
1-Éthyl-4-hydroxy-2-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-1,2-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
1-Ethyl-4-hydroxy-2-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-1,2-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]
1-Ethyl-4-hydroxy-2-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide
3-Quinolinecarboxamide, N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-1,2-dihydro-4-hydroxy-2-oxo- [ACD/Index Name]
1-ethyl-4-hydroxy-2-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide
384802-01-1 [RN]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 595.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 314.2±32.9 °C
    Index of Refraction: 1.805
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.58
    ACD/LogD (pH 5.5): -1.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 188 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 86.8±7.0 dyne/cm
    Molar Volume: 219.9±7.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-020  (Modified Grain method)
    Subcooled liquid VP: 8.91E-017 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):  228
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2855e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -21.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9282
   Biowin2 (Non-Linear Model)     :   0.7691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0937
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0343
 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):  1.19E-014 Pa (8.91E-017 mm Hg)
  Log Koa (Koawin est  ): 22.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+008 
       Octanol/air (Koa) model:  9.46E+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 =  93.9851 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  368.4
      Log Koc:  2.566 

 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 = 0.343 (BCF = 2.202)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.199E+019  hours   (3.416E+018 days)
    Half-Life from Model Lake : 8.944E+020  hours   (3.727E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4e-006          0.78         1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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