ChemSpider 2D Image | 1-[4-(Benzyloxy)-3-ethoxyphenyl]-N-(3-pyridinylmethyl)methanamine | C22H24N2O2

1-[4-(Benzyloxy)-3-ethoxyphenyl]-N-(3-pyridinylmethyl)methanamine

  • Molecular FormulaC22H24N2O2
  • Average mass348.438 Da
  • Monoisotopic mass348.183777 Da
  • ChemSpider ID2413637

More details:

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

1-[4-(Benzyloxy)-3-ethoxyphenyl]-N-(3-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-ethoxyphenyl]-N-(3-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-éthoxyphényl]-N-(3-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
3-Pyridinemethanamine, N-[[3-ethoxy-4-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
(4-Benzyloxy-3-ethoxy-benzyl)-pyridin-3-ylmethyl-amine
{[4-(BENZYLOXY)-3-ETHOXYPHENYL]METHYL}(PYRIDIN-3-YLMETHYL)AMINE
{[4-(BENZYLOXY)-3-ETHOXYPHENYL]METHYL}[(PYRIDIN-3-YL)METHYL]AMINE
1-(3-ethoxy-4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
1-[4-(benzyloxy)-3-ethoxyphenyl]-N-(pyridin-3-ylmethyl)methanamine
880813-43-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41673548 [DBID]
BAS 12415253 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 503.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.2±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 9.00
    ACD/KOC (pH 5.5): 52.81
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 300.24
    ACD/KOC (pH 7.4): 1762.51
    Polar Surface Area: 43 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 310.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.2E-007 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):  1214
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9728
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1452  (months      )
   Biowin4 (Primary Survey Model) :   3.5287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0079
 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):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2287 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.32E+005
      Log Koc:  5.920 

 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 = 2.028 (BCF = 106.6)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+010  hours   (8.56E+008 days)
    Half-Life from Model Lake : 2.241E+011  hours   (9.338E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       1.58e-006       1.78         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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