ChemSpider 2D Image | 2-[(4-Methoxyphenyl)(2-pyridinylamino)methyl]-4,6-bis(2-methyl-2-propanyl)phenol | C27H34N2O2

2-[(4-Methoxyphenyl)(2-pyridinylamino)methyl]-4,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC27H34N2O2
  • Average mass418.571 Da
  • Monoisotopic mass418.262024 Da
  • ChemSpider ID293420

More details:

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

2-[(4-Methoxyphenyl)(2-pyridinylamino)methyl]-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenyl)(2-pyridinylamino)methyl]-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-[(4-Méthoxyphényl)(2-pyridinylamino)méthyl]-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,4-bis(1,1-dimethylethyl)-6-[(4-methoxyphenyl)(2-pyridinylamino)methyl]- [ACD/Index Name]
2,4-ditert-butyl-6-((4-methoxyphenyl)(2-pyridinylamino)methyl)phenol
2,4-di-tert-butyl-6-((4-methoxyphenyl)(pyridin-2-ylamino)methyl)phenol
91860-23-0 [RN]

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

NCI60_002788 [DBID]
NSC321578 [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: 512.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 264.0±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 17283.98
ACD/KOC (pH 5.5): 26656.65
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 56154.79
ACD/KOC (pH 7.4): 86606.13
Polar Surface Area: 54 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 382.5±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 1.41E-009 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):  0.01731
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.754E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -13.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0398
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4991  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2543
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6886
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 19.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  2.01E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4449 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.169E+006
      Log Koc:  6.790 

 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 = 4.000 (BCF = 1.001e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.204E+011  hours   (3.419E+010 days)
    Half-Life from Model Lake :  8.95E+012  hours   (3.729E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       1.26e-006       3.7          1000       
   Water     0.732           4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  44.7            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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