ChemSpider 2D Image | 4-Acetyl-1-(2-{[3-(dimethylsulfamoyl)phenyl]amino}-2-oxoethyl)pyridinium | C17H20N3O4S

4-Acetyl-1-(2-{[3-(dimethylsulfamoyl)phenyl]amino}-2-oxoethyl)pyridinium

  • Molecular FormulaC17H20N3O4S
  • Average mass362.423 Da
  • Monoisotopic mass362.116913 Da
  • ChemSpider ID7122629

  • Charge - Charge

More details:

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

4-Acetyl-1-(2-{[3-(dimethylsulfamoyl)phenyl]amino}-2-oxoethyl)pyridinium [ACD/IUPAC Name]
4-Acetyl-1-(2-{[3-(dimethylsulfamoyl)phenyl]amino}-2-oxoethyl)pyridinium [German] [ACD/IUPAC Name]
4-Acétyl-1-(2-{[3-(diméthylsulfamoyl)phényl]amino}-2-oxoéthyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-acetyl-1-[2-[[3-[(dimethylamino)sulfonyl]phenyl]amino]-2-oxoethyl]- [ACD/Index Name]

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

ZINC07715660 [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: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -4.25
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-012  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  193.7
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -15.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7920
   Biowin2 (Non-Linear Model)     :   0.5251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0053
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0999
 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):  1.28E-007 Pa (9.61E-010 mm Hg)
  Log Koa (Koawin est  ): 17.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  3.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3240 E-12 cm3/molecule-sec
      Half-Life =     1.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  721.6
      Log Koc:  2.858 

 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 = -0.251 (BCF = 0.561)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+014  hours   (5.357E+012 days)
    Half-Life from Model Lake : 1.402E+015  hours   (5.844E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.38e-007       40.6         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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