ChemSpider 2D Image | (3S,5S)-1-{3-[(2,5-Dimethylphenyl)amino]-3-oxopropyl}-3,5-dimethylpiperidinium | C18H29N2O

(3S,5S)-1-{3-[(2,5-Dimethylphenyl)amino]-3-oxopropyl}-3,5-dimethylpiperidinium

  • Molecular FormulaC18H29N2O
  • Average mass289.435 Da
  • Monoisotopic mass289.227448 Da
  • ChemSpider ID5670914

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,5S)-1-{3-[(2,5-Dimethylphenyl)amino]-3-oxopropyl}-3,5-dimethylpiperidinium [ACD/IUPAC Name]
(3S,5S)-1-{3-[(2,5-Dimethylphenyl)amino]-3-oxopropyl}-3,5-dimethylpiperidinium [German] [ACD/IUPAC Name]
(3S,5S)-1-{3-[(2,5-Diméthylphényl)amino]-3-oxopropyl}-3,5-diméthylpipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-[3-[(2,5-dimethylphenyl)amino]-3-oxopropyl]-3,5-dimethyl-, (3S,5S)- [ACD/Index Name]

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

ZINC04743749 [DBID]

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

Density:
Boiling Point: 431.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.8±25.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 6.33
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 42.18
ACD/KOC (pH 7.4): 213.41
Polar Surface Area: 34 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  14.01
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.122E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.6308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1031  (months      )
   Biowin4 (Primary Survey Model) :   3.2120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1871
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2248
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.7311 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8821
      Log Koc:  3.946 

 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 = 2.014 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+008  hours   (4.603E+006 days)
    Half-Life from Model Lake : 1.205E+009  hours   (5.022E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       9e-005          1.51         1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.831           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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