ChemSpider 2D Image | N-Benzyl-1-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl}methanamine | C21H21ClN2O2

N-Benzyl-1-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl}methanamine

  • Molecular FormulaC21H21ClN2O2
  • Average mass368.857 Da
  • Monoisotopic mass368.129150 Da
  • ChemSpider ID3906471

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

Benzenemethanamine, 4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxy-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-{4-[(6-chlor-3-pyridinyl)methoxy]-3-methoxyphenyl}methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl}methanamine [ACD/IUPAC Name]
N-Benzyl-1-{4-[(6-chloro-3-pyridinyl)méthoxy]-3-méthoxyphényl}méthanamine [French] [ACD/IUPAC Name]
875005-27-9 [RN]
BENZYL({4-[(6-CHLOROPYRIDIN-3-YL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINE
Benzyl-[4-(6-chloro-pyridin-3-ylmethoxy)-3-methoxy-benzyl]-amine
benzyl{4-[(6-chloropyridin-3-yl)methoxy]-3-methoxybenzyl}amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3344135/
N-[[4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl]methyl]-1-phenylmethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42889842 [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: 516.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.1±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 6.95
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 54.60
    ACD/KOC (pH 7.4): 335.51
    Polar Surface Area: 43 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 305.6±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  16.8
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.154E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.8210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8935  (months      )
   Biowin4 (Primary Survey Model) :   3.3339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0651
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6751
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2827 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.306E+005
      Log Koc:  5.864 

 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 = 2.420 (BCF = 263)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.013E+008  hours   (2.506E+007 days)
    Half-Life from Model Lake :  6.56E+009  hours   (2.733E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       7.81e-005       1.86         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.86            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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