ChemSpider 2D Image | N-(4-Methoxybenzyl)-2,2,6,6-tetramethyl-4-piperidinamine | C17H28N2O

N-(4-Methoxybenzyl)-2,2,6,6-tetramethyl-4-piperidinamine

  • Molecular FormulaC17H28N2O
  • Average mass276.417 Da
  • Monoisotopic mass276.220154 Da
  • ChemSpider ID636825

More details:

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

447455-77-8 [RN]
4-Piperidinamine, N-[(4-methoxyphenyl)methyl]-2,2,6,6-tetramethyl- [ACD/Index Name]
N-(4-Methoxybenzyl)-2,2,6,6-tetramethyl-4-piperidinamin [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-2,2,6,6-tetramethyl-4-piperidinamine [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-2,2,6,6-tétraméthyl-4-pipéridinamine [French] [ACD/IUPAC Name]
N-[(4-methoxyphenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine
(4-Methoxy-benzyl)-(2,2,6,6-tetramethyl-piperidin-4-yl)-amine
[(4-methoxyphenyl)methyl](2,2,6,6-tetramethyl(4-piperidyl))amine
N-(4-methoxybenzyl)-2,2,6,6-tetramethylpiperidin-4-amine

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

A2708/0115254 [DBID]
BAS 06060795 [DBID]
MFCD03017996 [DBID]
TimTec1_002863 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 371.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 162.7±16.0 °C
Index of Refraction: 1.530
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 33 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 274.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-006  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  322.4
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1772.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.438E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -8.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6877
   Biowin2 (Non-Linear Model)     :   0.5263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1548  (months      )
   Biowin4 (Primary Survey Model) :   3.3057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3179
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2873
 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):  0.008 Pa (6E-005 mm Hg)
  Log Koa (Koawin est  ): 11.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000375 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.5055 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.668E+004
      Log Koc:  4.426 

 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 = 1.757 (BCF = 57.12)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+007  hours   (7.054E+005 days)
    Half-Life from Model Lake : 1.847E+008  hours   (7.695E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000288        1.33         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.396           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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