ChemSpider 2D Image | N-(1-Naphthylmethyl)-1-phenylethanamine | C19H19N

N-(1-Naphthylmethyl)-1-phenylethanamine

  • Molecular FormulaC19H19N
  • Average mass261.361 Da
  • Monoisotopic mass261.151764 Da
  • ChemSpider ID2040901

More details:

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

1-Naphthalenemethanamine, N-(1-phenylethyl)- [ACD/Index Name]
N-(1-Naphthylmethyl)-1-phenylethanamin [German] [ACD/IUPAC Name]
N-(1-Naphthylmethyl)-1-phenylethanamine [ACD/IUPAC Name]
N-(1-Naphtylméthyl)-1-phényléthanamine [French] [ACD/IUPAC Name]
(NAPHTHALEN-1-YLMETHYL)(1-PHENYLETHYL)AMINE
[(NAPHTHALEN-1-YL)METHYL](1-PHENYLETHYL)AMINE
14393-13-6 [RN]
naphthalen-1-yl-methyl-(1-phenylethyl)amine
Naphthalen-1-ylmethyl-(1-phenyl-ethyl)-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: 402.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 196.5±12.3 °C
Index of Refraction: 1.629
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 4.97
ACD/KOC (pH 5.5): 18.55
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 215.10
ACD/KOC (pH 7.4): 802.50
Polar Surface Area: 12 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 243.1±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  15.42
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9050
   Biowin2 (Non-Linear Model)     :   0.9008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0014
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0326
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  0.0296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1942 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.064E+005
      Log Koc:  5.609 

 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 = 3.024 (BCF = 1057)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.761E+004  hours   (2817 days)
    Half-Life from Model Lake : 7.377E+005  hours   (3.074E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.037           1.73         1000       
   Water     11.4            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  18.4            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement