ChemSpider 2D Image | N-(2-Methoxybenzyl)-1-methyl-4-piperidinamine | C14H22N2O

N-(2-Methoxybenzyl)-1-methyl-4-piperidinamine

  • Molecular FormulaC14H22N2O
  • Average mass234.337 Da
  • Monoisotopic mass234.173218 Da
  • ChemSpider ID2404273

More details:






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

4-Piperidinamine, N-[(2-methoxyphenyl)methyl]-1-methyl- [ACD/Index Name]
N-(2-Methoxybenzyl)-1-methyl-4-piperidinamin [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-1-methyl-4-piperidinamine [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)-1-méthyl-4-pipéridinamine [French] [ACD/IUPAC Name]
(2-Methoxy-benzyl)-(1-methyl-piperidin-4-yl)-amine
[(2-methoxyphenyl)methyl](1-methyl(4-piperidyl))amine
[416869-87-9]
416869-87-9 [RN]
N-(2-methoxybenzyl)-1-methylpiperidin-4-amine
N-(2-methoxybenzyl)-N-(1-methyl-4-piperidyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05372529 [DBID]
MFCD02105944 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 331.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.2±26.5 °C
Index of Refraction: 1.549
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.23
Polar Surface Area: 25 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 223.3±5.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000367 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):  4637
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.369E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -8.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7165
   Biowin2 (Non-Linear Model)     :   0.6935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2280
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8723
 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):  0.0489 Pa (0.000367 mm Hg)
  Log Koa (Koawin est  ): 10.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-005 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00221 
       Mackay model           :  0.00488 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.4692 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5866
      Log Koc:  3.768 

 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 = 0.924 (BCF = 8.402)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+007  hours   (9.198E+005 days)
    Half-Life from Model Lake : 2.408E+008  hours   (1.003E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.000374        1.18         1000       
   Water     21.2            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.0937          8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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