ChemSpider 2D Image | 4-[({2-[(3-Methoxybenzoyl)amino]ethyl}sulfonyl)(methyl)amino]-1-methylpiperidinium | C17H28N3O4S

4-[({2-[(3-Methoxybenzoyl)amino]ethyl}sulfonyl)(methyl)amino]-1-methylpiperidinium

  • Molecular FormulaC17H28N3O4S
  • Average mass370.486 Da
  • Monoisotopic mass370.179504 Da
  • ChemSpider ID5917490

  • Charge - Charge

More details:

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

4-[({2-[(3-Methoxybenzoyl)amino]ethyl}sulfonyl)(methyl)amino]-1-methylpiperidinium [ACD/IUPAC Name]
4-[({2-[(3-Methoxybenzoyl)amino]ethyl}sulfonyl)(methyl)amino]-1-methylpiperidinium [German] [ACD/IUPAC Name]
4-[({2-[(3-Méthoxybenzoyl)amino]éthyl}sulfonyl)(méthyl)amino]-1-méthylpipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 4-[[[2-[(3-methoxybenzoyl)amino]ethyl]sulfonyl]methylamino]-1-methyl- [ACD/Index Name]

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

ZINC05272921 [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: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.58
Polar Surface Area: 89 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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-011  (Modified Grain method)
    Subcooled liquid VP: 3.61E-009 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):  609.8
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0245e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -14.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0155  (months      )
   Biowin4 (Primary Survey Model) :   3.3092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6377
 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):  4.81E-007 Pa (3.61E-009 mm Hg)
  Log Koa (Koawin est  ): 15.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23 
       Octanol/air (Koa) model:  2.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.0840 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2664
      Log Koc:  3.426 

 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 = 0.101 (BCF = 1.262)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.168E+013  hours   (1.737E+012 days)
    Half-Life from Model Lake : 4.547E+014  hours   (1.895E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.06e-007       1.72         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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