ChemSpider 2D Image | N'-{[2-(Benzyloxy)-1-naphthyl]methyl}-N,N-diethyl-1,2-ethanediamine | C24H30N2O

N'-{[2-(Benzyloxy)-1-naphthyl]methyl}-N,N-diethyl-1,2-ethanediamine

  • Molecular FormulaC24H30N2O
  • Average mass362.508 Da
  • Monoisotopic mass362.235809 Da
  • ChemSpider ID3907568

More details:

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

1,2-Ethanediamine, N1,N1-diethyl-N2-[[2-(phenylmethoxy)-1-naphthalenyl]methyl]- [ACD/Index Name]
N'-{[2-(Benzyloxy)-1-naphthyl]methyl}-N,N-diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-{[2-(Benzyloxy)-1-naphthyl]methyl}-N,N-diethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-{[2-(Benzyloxy)-1-naphthyl]methyl}-N,N-diethylethane-1,2-diamine
N'-{[2-(Benzyloxy)-1-naphtyl]méthyl}-N,N-diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
{[2-(BENZYLOXY)NAPHTHALEN-1-YL]METHYL}[2-(DIETHYLAMINO)ETHYL]AMINE
diethyl[2-({[2-(phenylmethoxy)naphthyl]methyl}amino)ethyl]amine
N'-(2-Benzyloxy-naphthalen-1-ylmethyl)-N,N-diethyl-ethane-1,2-diamine
N'-{[2-(benzyloxy)naphthalen-1-yl]methyl}-N,N-diethylethane-1,2-diamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.9±25.9 °C
Index of Refraction: 1.594
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 5.18
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 13.19
ACD/KOC (pH 7.4): 34.49
Polar Surface Area: 25 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 339.7±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 9.07E-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):  2
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.625E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.6890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1316  (months      )
   Biowin4 (Primary Survey Model) :   3.1620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0452
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7849
 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):  1.21E-005 Pa (9.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.3827 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.384 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.742E+006
      Log Koc:  6.438 

 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 = 3.288 (BCF = 1941)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+009  hours   (6.398E+007 days)
    Half-Life from Model Lake : 1.675E+010  hours   (6.979E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       3.59e-005       0.846        1000       
   Water     5.42            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 3.74e+003 hr

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