ChemSpider 2D Image | (4-Methyl-1-piperidinyl)[1-(3-phenylpropyl)-4-piperidinyl]methanone | C21H32N2O

(4-Methyl-1-piperidinyl)[1-(3-phenylpropyl)-4-piperidinyl]methanone

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID562600

More details:

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

(4-Methyl-1-piperidinyl)[1-(3-phenylpropyl)-4-piperidinyl]methanon [German] [ACD/IUPAC Name]
(4-Methyl-1-piperidinyl)[1-(3-phenylpropyl)-4-piperidinyl]methanone [ACD/IUPAC Name]
(4-Méthyl-1-pipéridinyl)[1-(3-phénylpropyl)-4-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
(4-Methyl-piperidin-1-yl)-[1-(3-phenyl-propyl)-piperidin-4-yl]-methanone
Methanone, (4-methyl-1-piperidinyl)[1-(3-phenylpropyl)-4-piperidinyl]- [ACD/Index Name]
(4-methylpiperidin-1-yl)[1-(3-phenylpropyl)piperidin-4-yl]methanone
(4-methylpiperidino)-[1-(3-phenylpropyl)-4-piperidyl]methanone;oxalic acid
4-METHYL-1-[1-(3-PHENYLPROPYL)PIPERIDINE-4-CARBONYL]PIPERIDINE

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

BAS 03838187 [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: 487.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 200.4±21.1 °C
Index of Refraction: 1.537
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 6.51
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 42.16
ACD/KOC (pH 7.4): 206.79
Polar Surface Area: 24 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 317.1±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-008  (Modified Grain method)
    Subcooled liquid VP: 9.15E-007 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):  1.252
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.736E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -9.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1114  (months      )
   Biowin4 (Primary Survey Model) :   3.2276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0440
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0962
 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):  0.000122 Pa (9.15E-007 mm Hg)
  Log Koa (Koawin est  ): 14.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.9698 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.649E+005
      Log Koc:  5.423 

 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 = 2.747 (BCF = 558.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+008  hours   (8.234E+006 days)
    Half-Life from Model Lake : 2.156E+009  hours   (8.982E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       5.09e-005       1.75         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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