ChemSpider 2D Image | (3,4-Dimethoxy-benzyl)-pyridin-4-ylmethyl-amine | C15H18N2O2

(3,4-Dimethoxy-benzyl)-pyridin-4-ylmethyl-amine

  • Molecular FormulaC15H18N2O2
  • Average mass258.316 Da
  • Monoisotopic mass258.136841 Da
  • ChemSpider ID692400

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

(3,4-Dimethoxy-benzyl)-pyridin-4-ylmethyl-amine
1-(3,4-Dimethoxyphenyl)-N-(4-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-N-(4-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-N-(4-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
4-Pyridinemethanamine, N-[(3,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
57342-20-8 [RN]
N-(3,4-Dimethoxybenzyl)-1-(pyridin-4-yl)methanamine
N-[(3,4-Dimethoxyphenyl)methyl]-4-pyridinemethanamine
(3,4-dimethoxybenzyl)(4-pyridinylmethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01125542 [DBID]
BIM-0024412.P001 [DBID]
CBMicro_024528 [DBID]
CCRIS 4693 [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: 395.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.7±26.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.40
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.07
    ACD/KOC (pH 7.4): 214.23
    Polar Surface Area: 43 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 233.0±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    Subcooled liquid VP: 4.84E-005 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):  3.078e+005
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7782.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.285E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -10.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8876
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2808
   Biowin6 (MITI Non-Linear Model):   0.0832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1686
 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):  0.00645 Pa (4.84E-005 mm Hg)
  Log Koa (Koawin est  ): 12.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000465 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1720 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+004
      Log Koc:  4.050 

 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 = 0.334 (BCF = 2.16)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+009  hours   (7.889E+007 days)
    Half-Life from Model Lake : 2.065E+010  hours   (8.606E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       6.09e-006       1.99         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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