ChemSpider 2D Image | 2,3-Dimethyl-1-(2-{[4-methyl-3-(1-piperidinylsulfonyl)phenyl]amino}-2-oxoethyl)pyridinium | C21H28N3O3S

2,3-Dimethyl-1-(2-{[4-methyl-3-(1-piperidinylsulfonyl)phenyl]amino}-2-oxoethyl)pyridinium

  • Molecular FormulaC21H28N3O3S
  • Average mass402.530 Da
  • Monoisotopic mass402.184601 Da
  • ChemSpider ID7120942

  • Charge - Charge

More details:

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

2,3-Dimethyl-1-(2-{[4-methyl-3-(1-piperidinylsulfonyl)phenyl]amino}-2-oxoethyl)pyridinium [ACD/IUPAC Name]
2,3-Dimethyl-1-(2-{[4-methyl-3-(1-piperidinylsulfonyl)phenyl]amino}-2-oxoethyl)pyridinium [German] [ACD/IUPAC Name]
2,3-Diméthyl-1-(2-{[4-méthyl-3-(1-pipéridinylsulfonyl)phényl]amino}-2-oxoéthyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 2,3-dimethyl-1-[2-[[4-methyl-3-(1-piperidinylsulfonyl)phenyl]amino]-2-oxoethyl]- [ACD/Index Name]

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

ZINC07714150 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.02
Polar Surface Area: 79 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.1598
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -12.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9301
   Biowin2 (Non-Linear Model)     :   0.8475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0309  (months      )
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0370
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9938
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 17.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  9.1E+004 
   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 =  31.1539 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.934E+004
      Log Koc:  4.951 

 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 = 3.147 (BCF = 1403)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+011  hours   (7.416E+009 days)
    Half-Life from Model Lake : 1.942E+012  hours   (8.09E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.000323        8.24         1000       
   Water     6.16            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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