ChemSpider 2D Image | (2S)-2-[(2,6-Dimethylphenyl)carbamoyl]-1-methylpiperidinium | C15H23N2O

(2S)-2-[(2,6-Dimethylphenyl)carbamoyl]-1-methylpiperidinium

  • Molecular FormulaC15H23N2O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5305371
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[(2,6-Dimethylphenyl)carbamoyl]-1-methylpiperidinium [ACD/IUPAC Name]
(2S)-2-[(2,6-Dimethylphenyl)carbamoyl]-1-methylpiperidinium [German] [ACD/IUPAC Name]
(2S)-2-[(2,6-Diméthylphényl)carbamoyl]-1-méthylpipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 2-[[(2,6-dimethylphenyl)amino]carbonyl]-1-methyl-, (2S)- [ACD/Index Name]

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

ZINC00154964 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.96
    Log Kow (Exper. database match) =  1.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-007  (Modified Grain method)
    MP  (exp database):  150.5 deg C
    Subcooled liquid VP: 5.98E-006 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):  535.5
       log Kow used: 1.95 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7000 mg/L (23 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1564 mg/L
    Wat Sol (Exper. database match) =  7000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (exp database)
  Log Kaw used:  -8.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7445
   Biowin2 (Non-Linear Model)     :   0.7564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1960  (months      )
   Biowin4 (Primary Survey Model) :   3.2727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2204
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3567
 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):  0.000797 Pa (5.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.00698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8297 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1703
      Log Koc:  3.231 

 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 = 0.802 (BCF = 6.331)
       log Kow used: 1.95 (expkow database)

 Volatilization from Water:
    Henry LC:  7.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+007  hours   (4.992E+005 days)
    Half-Life from Model Lake : 1.307E+008  hours   (5.446E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000629        2.12         1000       
   Water     24.3            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.84e+003 hr




                    

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