ChemSpider 2D Image | (1-Benzyl-3-piperidinyl)(1-piperidinyl)methanone | C18H26N2O

(1-Benzyl-3-piperidinyl)(1-piperidinyl)methanone

  • Molecular FormulaC18H26N2O
  • Average mass286.412 Da
  • Monoisotopic mass286.204498 Da
  • ChemSpider ID2205269

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

(1-Benzyl-3-piperidinyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(1-Benzyl-3-piperidinyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(1-Benzyl-3-pipéridinyl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-(phenylmethyl)-3-piperidinyl]-1-piperidinyl- [ACD/Index Name]
(1-benzylpiperidin-3-yl)(piperidin-1-yl)methanone
(1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone
(1-Benzyl-piperidin-3-yl)-piperidin-1-yl-methanone
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
1-benzyl(3-piperidyl) piperidyl ketone
1-benzyl-3-(1-piperidinylcarbonyl)piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0049522 [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: 436.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 183.4±19.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.19
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 10.55
    ACD/KOC (pH 7.4): 109.73
    Polar Surface Area: 24 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 260.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-007  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  34.67
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1348.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.109E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -10.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.7701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1136
 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):  0.000721 Pa (5.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  3.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.8457 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.808E+004
      Log Koc:  4.682 

 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 = 1.669 (BCF = 46.71)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.308E+008  hours   (1.795E+007 days)
    Half-Life from Model Lake :   4.7E+009  hours   (1.958E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.07e-005       1.6          1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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