ChemSpider 2D Image | 4-(1-aminoethyl)-2,6-di-tert-butylphenol | C16H27NO

4-(1-aminoethyl)-2,6-di-tert-butylphenol

  • Molecular FormulaC16H27NO
  • Average mass249.392 Da
  • Monoisotopic mass249.209259 Da
  • ChemSpider ID119673

More details:

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

4-(1-Aminoethyl)-2,6-bis(1,1-dimethylethyl)phenol
4-(1-Aminoethyl)-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-(1-Aminoethyl)-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-(1-Aminoéthyl)-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
4-(1-aminoethyl)-2,6-di-tert-butylphenol
728-39-2 [RN]
Phenol, 4-(1-aminoethyl)-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
α-Methyl-3,5-di-tert-butyl-4-hydroxybenzylamine
1-(3,5-di-t-butyl-4-hydroxyphenyl)ethylamine
1025-73-6 [RN]
More...

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

8YIC941E3V [DBID]
UNII:8YIC941E3V [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: 296.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 133.3±25.9 °C
    Index of Refraction: 1.515
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.48
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 11.54
    ACD/KOC (pH 7.4): 65.30
    Polar Surface Area: 46 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 258.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-006  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  371.6
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.162E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5306
   Biowin2 (Non-Linear Model)     :   0.1234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2125
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2891
 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):  0.00969 Pa (7.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000309 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8105 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.277E+004
      Log Koc:  4.722 

 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 = 1.911 (BCF = 81.52)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+006  hours   (6.843E+004 days)
    Half-Life from Model Lake : 1.792E+007  hours   (7.465E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00403         4.6          1000       
   Water     11.1            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.5             8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement