ChemSpider 2D Image | 1-[4-(Benzyloxy)-3-methoxyphenyl]-N-(3-pyridinylmethyl)methanamine | C21H22N2O2

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

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID728362

More details:






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

1-[4-(Benzyloxy)-3-methoxyphenyl]-N-(3-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-methoxyphenyl]-N-(3-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-méthoxyphényl]-N-(3-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
3-Pyridinemethanamine, N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
(4-Benzyloxy-3-methoxy-benzyl)-pyridin-3-ylmethyl-amine
1-[4-(benzyloxy)-3-methoxyphenyl]-N-(pyridin-3-ylmethyl)methanamine
N-[4-(benzyloxy)-3-methoxybenzyl]-N-(3-pyridinylmethyl)amine

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

AN-465/41673660 [DBID]
BAS 07021425 [DBID]
Enamine_003709 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 492.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.6±27.3 °C
Index of Refraction: 1.595
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 27.31
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 119.01
ACD/KOC (pH 7.4): 909.29
Polar Surface Area: 43 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 293.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-009  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  3872
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9795
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1762  (months      )
   Biowin4 (Primary Survey Model) :   3.5489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0394
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9819
 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):  5.69E-005 Pa (4.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0527 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8849 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.511E+005
      Log Koc:  5.654 

 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 = 1.649 (BCF = 44.61)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.67E+010  hours   (1.113E+009 days)
    Half-Life from Model Lake : 2.913E+011  hours   (1.214E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       7.27e-007       1.85         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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