ChemSpider 2D Image | N-(1-Benzyl-4-piperidinyl)-3-ethoxy-N-methyl-2-pyridinamine | C20H27N3O

N-(1-Benzyl-4-piperidinyl)-3-ethoxy-N-methyl-2-pyridinamine

  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID117463

More details:

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

170856-57-2 [RN]
2-Pyridinamine, 3-ethoxy-N-methyl-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
3-Ethoxy-N-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-2-pyridinamine
N-(1-Benzyl-4-piperidinyl)-3-ethoxy-N-methyl-2-pyridinamin [German] [ACD/IUPAC Name]
N-(1-Benzyl-4-piperidinyl)-3-ethoxy-N-methyl-2-pyridinamine [ACD/IUPAC Name]
N-(1-Benzyl-4-pipéridinyl)-3-éthoxy-N-méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
179556-82-2 [RN]
2-PYRIDINAMINE,N-METHYL-3-(1-METHYLETHOXY)- N-[1-(PHENYLMETHYL)-4-PIPERIDINYL]-
3-Ethoxy-N-methyl-N-(1-(phenylmethyl)-4-piperidinyl)-2-pyridinylamine
3-ETHOXY-N-METHYL-N-(1-BENZYL-PIPERIDIN-4-YL)-PYRIDIN-2-YLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U 99363 [DBID]
U-99363 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.9±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 5.41
ACD/KOC (pH 7.4): 34.32
Polar Surface Area: 29 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 293.0±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  15.55
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1775.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2875
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7201  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1124
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6209
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 15.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.5152 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.972E+004
      Log Koc:  4.843 

 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 = 2.686 (BCF = 485.4)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.902E+009  hours   (1.209E+008 days)
    Half-Life from Model Lake : 3.166E+010  hours   (1.319E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       8.47e-007       1.58         1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

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