ChemSpider 2D Image | 2-[(Dimethylamino)methyl]-4-methyl-6-(2-methyl-2-propanyl)phenol | C14H23NO

2-[(Dimethylamino)methyl]-4-methyl-6-(2-methyl-2-propanyl)phenol

  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID14965682

More details:

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

2-[(Dimethylamino)methyl]-4-methyl-6-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-[(Dimethylamino)methyl]-4-methyl-6-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-[(Diméthylamino)méthyl]-4-méthyl-6-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-[(dimethylamino)methyl]-6-(1,1-dimethylethyl)-4-methyl- [ACD/Index Name]
[4142-59-0] [RN]
2-(tert-butyl)-6-((dimethylamino)methyl)-4-methylphenol
2-(tert-Butyl)-6-[(dimethylamino)methyl]-4-methylbenzenol
2-(tert-Butyl)-6-[(dimethylamino)methyl]-4-methylphenol
2-[(dimethylamino)methyl]-6-(tert-butyl)-4-methylphenol
2-tert-butyl-4-methyl-6-(N-dimethylaminomethyl)phenol
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 275.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±3.0 kJ/mol
    Flash Point: 91.0±24.6 °C
    Index of Refraction: 1.521
    Molar Refractivity: 69.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.29
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 10.53
    ACD/KOC (pH 7.4): 81.41
    Polar Surface Area: 23 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 227.4±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000356 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):  867.4
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2202.3 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 :   8.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.579E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4235
   Biowin2 (Non-Linear Model)     :   0.0695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2246  (months      )
   Biowin4 (Primary Survey Model) :   3.0581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1049
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4601
 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):  0.0475 Pa (0.000356 mm Hg)
  Log Koa (Koawin est  ): 11.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-005 
       Octanol/air (Koa) model:  0.0361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00228 
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1777 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+004
      Log Koc:  4.087 

 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 = 1.717 (BCF = 52.08)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.967E+005  hours   (4.153E+004 days)
    Half-Life from Model Lake : 1.087E+007  hours   (4.53E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00394         2.64         1000       
   Water     9.12            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.37            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement