ChemSpider 2D Image | N-{4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-phenylethanamine | C22H23ClN2O2

N-{4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-phenylethanamine

  • Molecular FormulaC22H23ClN2O2
  • Average mass382.883 Da
  • Monoisotopic mass382.144806 Da
  • ChemSpider ID1419048

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

Benzeneethanamine, N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]- [ACD/Index Name]
N-{4-[(6-Chlor-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-phenylethanamin [German] [ACD/IUPAC Name]
N-{4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-phenylethanamine [ACD/IUPAC Name]
N-{4-[(6-Chloro-3-pyridinyl)méthoxy]-3-méthoxybenzyl}-2-phényléthanamine [French] [ACD/IUPAC Name]
({4-[(6-CHLOROPYRIDIN-3-YL)METHOXY]-3-METHOXYPHENYL}METHYL)(2-PHENYLETHYL)AMINE
[4-(6-Chloro-pyridin-3-ylmethoxy)-3-methoxy-benzyl]-phenethyl-amine
[4-[(6-chloro-3-pyridyl)methoxy]-3-methoxy-benzyl]-phenethyl-amine;hydrochloride
{4-[(6-chloropyridin-3-yl)methoxy]-3-methoxybenzyl}(2-phenylethyl)amine
775294-81-0 [RN]
AC1LYAKD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42888102 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 534.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.1±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 2.66
    ACD/KOC (pH 5.5): 10.44
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 73.87
    ACD/KOC (pH 7.4): 289.73
    Polar Surface Area: 43 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 322.2±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-010  (Modified Grain method)
    Subcooled liquid VP: 7.47E-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):  8.13
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.837E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8287
   Biowin2 (Non-Linear Model)     :   0.8700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7876  (months      )
   Biowin4 (Primary Survey Model) :   3.2451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5866
 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):  9.96E-006 Pa (7.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  50.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4293 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.347E+006
      Log Koc:  6.130 

 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 = 2.627 (BCF = 423.3)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.601E+008  hours   (1.917E+007 days)
    Half-Life from Model Lake : 5.019E+009  hours   (2.091E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000191        1.82         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.21            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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