ChemSpider 2D Image | N-(2-Furylmethyl)-2-(1-naphthyloxy)ethanamine | C17H17NO2

N-(2-Furylmethyl)-2-(1-naphthyloxy)ethanamine

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID1458985

More details:






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

2-Furanmethanamine, N-[2-(1-naphthalenyloxy)ethyl]- [ACD/Index Name]
N-(2-Furylmethyl)-2-(1-naphthyloxy)ethanamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(1-naphthyloxy)ethanamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(1-naphtyloxy)éthanamine [French] [ACD/IUPAC Name]
371218-79-0 [RN]
C17H17NO2
N-(furan-2-ylmethyl)-2-naphthalen-1-yloxyethanamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.1±24.6 °C
Index of Refraction: 1.607
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 5.37
ACD/KOC (pH 5.5): 31.33
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 228.27
ACD/KOC (pH 7.4): 1331.66
Polar Surface Area: 34 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 232.9±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-006  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  106.7
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.461E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -7.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9060
   Biowin2 (Non-Linear Model)     :   0.9290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2707
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2817
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.0516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 409.7321 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.795 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.031E+005
      Log Koc:  5.013 

 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 = 2.236 (BCF = 172.3)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+006  hours   (5.311E+004 days)
    Half-Life from Model Lake : 1.391E+007  hours   (5.794E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00482         0.626        1000       
   Water     12.3            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  1.85            8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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