ChemSpider 2D Image | N-[3-Methyl-1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]-N-phenylpropanamide | C25H32N2O

N-[3-Methyl-1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]-N-phenylpropanamide

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID112239

More details:






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

N-[3-Méthyl-1-(1,2,3,4-tétrahydro-2-naphtalényl)-4-pipéridinyl]-N-phénylpropanamide [French] [ACD/IUPAC Name]
N-[3-Methyl-1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]-N-phenylpropanamide [ACD/IUPAC Name]
N-[3-Methyl-1-(1,2,3,4-tetrahydro-2-naphthalinyl)-4-piperidinyl]-N-phenylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-[3-methyl-1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]-N-phenyl- [ACD/Index Name]
97220-08-1 [RN]
Mtnppp
N-(3-Methyl-1-(2-(1,2,3,4-tetrahydro)naphthyl)-4-piperidinyl)-N-phenylpropanamide
N-(3-METHYL-1-TETRALIN-2-YL-PIPERIDIN-4-YL)-N-PHENYL-PROPANAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 513.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 205.2±22.5 °C
Index of Refraction: 1.594
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 7.70
ACD/KOC (pH 5.5): 23.84
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 284.44
ACD/KOC (pH 7.4): 880.17
Polar Surface Area: 24 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 341.0±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-010  (Modified Grain method)
    Subcooled liquid VP: 3.54E-008 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):  0.1682
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8106
   Biowin2 (Non-Linear Model)     :   0.7471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9304  (months      )
   Biowin4 (Primary Survey Model) :   3.0897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2372
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1858
 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):  4.72E-006 Pa (3.54E-008 mm Hg)
  Log Koa (Koawin est  ): 14.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4737 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.404E+005
      Log Koc:  5.806 

 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 = 3.271 (BCF = 1868)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+008  hours   (6E+006 days)
    Half-Life from Model Lake : 1.571E+009  hours   (6.545E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.001           1.66         1000       
   Water     5.57            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.65e+003 hr




                    

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