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Search term: ONAOYLIDWZWIIL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-Benzyl-1-(1-benzyl-4-piperidinyl)methanamine | C20H26N2

N-Benzyl-1-(1-benzyl-4-piperidinyl)methanamine

  • Molecular FormulaC20H26N2
  • Average mass294.434 Da
  • Monoisotopic mass294.209595 Da
  • ChemSpider ID12266171

More details:

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

4-Piperidinemethanamine, N,1-bis(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(1-benzyl-4-piperidinyl)methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(1-benzyl-4-piperidinyl)methanamine [ACD/IUPAC Name]
N-Benzyl-1-(1-benzyl-4-pipéridinyl)méthanamine [French] [ACD/IUPAC Name]
195314-73-9 [RN]
Benzyl-(1-benzyl-piperidin-4-ylmethyl)-amine
benzyl[(1-benzylpiperidin-4-yl)methyl]amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4463684/
MFCD06637400
N-benzyl-1-(1-benzylpiperidin-4-yl)methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08594065 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 410.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 141.2±12.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    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): 1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.37
    Polar Surface Area: 15 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 282.9±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-007  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  33.04
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.362E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -8.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8121
   Biowin2 (Non-Linear Model)     :   0.7880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3621  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1038
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0087
 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):  0.000891 Pa (6.68E-006 mm Hg)
  Log Koa (Koawin est  ): 12.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  1.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.5508 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.275E+005
      Log Koc:  5.798 

 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 = 2.555 (BCF = 359.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+007  hours   (5.688E+005 days)
    Half-Life from Model Lake : 1.489E+008  hours   (6.205E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.000591        1.32         1000       
   Water     10.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.3             8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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