ChemSpider 2D Image | N-(2-Methoxybenzyl)-4-(1-piperidinyl)aniline | C19H24N2O

N-(2-Methoxybenzyl)-4-(1-piperidinyl)aniline

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID779989

More details:

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

Benzenemethanamine, 2-methoxy-N-[4-(1-piperidinyl)phenyl]- [ACD/Index Name]
N-(2-Methoxybenzyl)-4-(1-piperidinyl)anilin [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-4-(1-piperidinyl)aniline [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)-4-(1-pipéridinyl)aniline [French] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-4-(piperidin-1-yl)aniline
N-[(2-methoxyphenyl)methyl]-4-(1-piperidinyl)aniline
(2-methoxybenzyl)(4-piperidin-1-ylphenyl)amine
(2-Methoxy-benzyl)-(4-piperidin-1-yl-phenyl)-amine
(2-methoxybenzyl)[4-(1-piperidinyl)phenyl]amine
693235-85-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000062416 [DBID]
SMR000073113 [DBID]
ZINC00468042 [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: 461.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±24.6 °C
    Index of Refraction: 1.607
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 35.36
    ACD/KOC (pH 5.5): 196.40
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 519.61
    ACD/KOC (pH 7.4): 2886.09
    Polar Surface Area: 25 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 265.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-007  (Modified Grain method)
    Subcooled liquid VP: 5.4E-006 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):  1.376
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0597 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.568E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -7.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2993
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0963  (months      )
   Biowin4 (Primary Survey Model) :   3.1008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1079
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7890
 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):  0.00072 Pa (5.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  0.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.1230 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.051E+004
      Log Koc:  4.608 

 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 = 2.881 (BCF = 760.1)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+006  hours   (1.284E+005 days)
    Half-Life from Model Lake : 3.363E+007  hours   (1.401E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00156         1.09         1000       
   Water     7.53            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.5            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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