ChemSpider 2D Image | N-{[2-(Benzyloxy)-1-naphthyl]methyl}-1-phenylethanamine | C26H25NO

N-{[2-(Benzyloxy)-1-naphthyl]methyl}-1-phenylethanamine

  • Molecular FormulaC26H25NO
  • Average mass367.483 Da
  • Monoisotopic mass367.193604 Da
  • ChemSpider ID3902817

More details:

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

1-Naphthalenemethanamine, N-(1-phenylethyl)-2-(phenylmethoxy)- [ACD/Index Name]
N-{[2-(Benzyloxy)-1-naphthyl]methyl}-1-phenylethanamin [German] [ACD/IUPAC Name]
N-{[2-(Benzyloxy)-1-naphthyl]methyl}-1-phenylethanamine [ACD/IUPAC Name]
N-{[2-(Benzyloxy)-1-naphtyl]méthyl}-1-phényléthanamine [French] [ACD/IUPAC Name]
{[2-(BENZYLOXY)NAPHTHALEN-1-YL]METHYL}(1-PHENYLETHYL)AMINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 224.3±15.4 °C
Index of Refraction: 1.636
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 165.89
ACD/KOC (pH 5.5): 285.67
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 8460.50
ACD/KOC (pH 7.4): 14569.69
Polar Surface Area: 21 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 327.8±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.1086
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -8.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1145
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0397
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1429 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.188E+007
      Log Koc:  7.075 

 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 = 4.401 (BCF = 2.52e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+007  hours   (6.97E+005 days)
    Half-Life from Model Lake : 1.825E+008  hours   (7.603E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.00634         1.16         1000       
   Water     2.19            900          1000       
   Soil      38.3            1.8e+003     1000       
   Sediment  59.5            8.1e+003     0          
     Persistence Time: 3.48e+003 hr

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