ChemSpider 2D Image | GLIMEPIRIDE SULFONAMIDE | C16H21N3O4S

GLIMEPIRIDE SULFONAMIDE

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID9947203

More details:






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

119018-29-0 [RN]
1H-Pyrrole-1-carboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-3-ethyl-2,5-dihydro-4-methyl-2-oxo- [ACD/Index Name]
3-Ethyl-4-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2,5-dihydro-1H-pyrrol-1-carboxamid [ACD/IUPAC Name]
3-Ethyl-4-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2,5-dihydro-1H-pyrrol-1-carboxamid [German] [ACD/IUPAC Name]
3-Ethyl-4-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2,5-dihydro-1H-pyrrole-1-carboxamide [ACD/IUPAC Name]
3-Éthyl-4-méthyl-2-oxo-N-[2-(4-sulfamoylphényl)éthyl]-2,5-dihydro-1H-pyrrole-1-carboxamide [French] [ACD/IUPAC Name]
4-[2-(3-ethyl-4-methyl-2-oxy-3-pyrrolinyl-1-methylamide)-ethyl]benzenesulfonamide
GLIMEPIRIDE SULFONAMIDE
(3-ethyl-4-methyl-2-oxo(3-pyrrolinyl))-N-[2-(4-sulfamoylphenyl)ethyl]carboxamide
[119018-29-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

612913U5L6 [DBID]
CCRIS 4693 [DBID]
UNII:612913U5L6 [DBID]
UNII-612913U5L6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21739]
    • Safety:

      20/21/22 Novochemy [NC-21739]
      20/21/36/37/39 Novochemy [NC-21739]
      GHS07; GHS09 Novochemy [NC-21739]
      H332; H403 Novochemy [NC-21739]
      P301+P310; P337+P313 Novochemy [NC-21739]
      R52/53 Novochemy [NC-21739]
      Warning Novochemy [NC-21739]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.61
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.44
ACD/KOC (pH 7.4): 146.30
Polar Surface Area: 118 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 269.3±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-013  (Modified Grain method)
    Subcooled liquid VP: 1.32E-010 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):  119.7
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2419 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -12.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6349
   Biowin2 (Non-Linear Model)     :   0.1971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2368
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1054
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 14.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  153 
   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 =  51.0829 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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    :  5196
      Log Koc:  3.716 

 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 = 0.838 (BCF = 6.883)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.807E+011  hours   (1.17E+010 days)
    Half-Life from Model Lake : 3.062E+012  hours   (1.276E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.00043         0.514        1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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