ChemSpider 2D Image | 3-(1-Naphthyloxy)-2-(1-piperidinyl)-1-propanamine | C18H24N2O

3-(1-Naphthyloxy)-2-(1-piperidinyl)-1-propanamine

  • Molecular FormulaC18H24N2O
  • Average mass284.396 Da
  • Monoisotopic mass284.188873 Da
  • ChemSpider ID166518

More details:






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

1-Piperidineethanamine, β-[(1-naphthalenyloxy)methyl]- [ACD/Index Name]
3-(1-Naphthyloxy)-2-(1-piperidinyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(1-Naphthyloxy)-2-(1-piperidinyl)-1-propanamine [ACD/IUPAC Name]
3-(1-naphthyloxy)-2-(piperidin-1-yl)propan-1-amine
3-(1-Naphtyloxy)-2-(1-pipéridinyl)-1-propanamine [French] [ACD/IUPAC Name]
1-(2-amino-1-(1-(naphthyloxy)methyl)ethyl)piperidine
65997-94-6 [RN]
7399-50-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.4±25.9 °C
Index of Refraction: 1.605
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 9.16
Polar Surface Area: 38 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 255.8±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-007  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  255.9
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.5263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2140
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2654
 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):  0.000703 Pa (5.27E-006 mm Hg)
  Log Koa (Koawin est  ): 13.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  3.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.9698 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.877 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+005
      Log Koc:  5.003 

 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 = 1.806 (BCF = 63.98)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.416E+008  hours   (1.424E+007 days)
    Half-Life from Model Lake : 3.727E+009  hours   (1.553E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.58e-005       0.629        1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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