ChemSpider 2D Image | 2-{[Methyl(1-methyl-4-piperidinyl)amino]methyl}-4,6-bis(2-methyl-2-propanyl)phenol | C22H38N2O

2-{[Methyl(1-methyl-4-piperidinyl)amino]methyl}-4,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID2122113

More details:

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

2-{[Methyl(1-methyl-4-piperidinyl)amino]methyl}-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-{[Methyl(1-methyl-4-piperidinyl)amino]methyl}-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-{[Méthyl(1-méthyl-4-pipéridinyl)amino]méthyl}-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,4-bis(1,1-dimethylethyl)-6-[[methyl(1-methyl-4-piperidinyl)amino]methyl]- [ACD/Index Name]
2,4-di-tert-butyl-6-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 405.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 147.2±27.4 °C
Index of Refraction: 1.542
Molar Refractivity: 108.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 8.78
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 28.57
ACD/KOC (pH 7.4): 96.10
Polar Surface Area: 27 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 343.3±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 7.57E-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):  4.331
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0800
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5559  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5045  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2337
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1767
 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):  0.000101 Pa (7.57E-007 mm Hg)
  Log Koa (Koawin est  ): 15.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  2.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.0391 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.619E+005
      Log Koc:  5.935 

 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 = 3.146 (BCF = 1398)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+009  hours   (4.325E+007 days)
    Half-Life from Model Lake : 1.132E+010  hours   (4.718E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       2.99e-006       1.21         1000       
   Water     1.82            4.32e+003    1000       
   Soil      69              8.64e+003    1000       
   Sediment  29.2            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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