ChemSpider 2D Image | 2,6-Di-t-butyl-4-dimethylaminophenol | C16H27NO

2,6-Di-t-butyl-4-dimethylaminophenol

  • Molecular FormulaC16H27NO
  • Average mass249.392 Da
  • Monoisotopic mass249.209259 Da
  • ChemSpider ID538262

More details:






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

2,6-Di-t-butyl-4-dimethylaminophenol
2,6-Ditert-butyl-4-(dimethylamino)phenol
2,6-Di-tert-butyl-4-(dimethylamino)phenol
4-(Dimethylamino)-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-(Dimethylamino)-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-(Diméthylamino)-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-(dimethylamino)-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
10437-44-2 [RN]

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

ZINC00492554 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 337.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 129.6±26.5 °C
Index of Refraction: 1.523
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 807.73
ACD/KOC (pH 5.5): 3100.45
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2283.22
ACD/KOC (pH 7.4): 8764.08
Polar Surface Area: 23 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 259.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  4.988
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -5.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1715
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0254  (months      )
   Biowin4 (Primary Survey Model) :   2.9327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1045
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6539
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 9.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6733 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6625
      Log Koc:  3.821 

 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 = 2.167 (BCF = 147.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.557E+004  hours   (648.6 days)
    Half-Life from Model Lake :   1.7E+005  hours   (7082 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0303          1.26         1000       
   Water     12.1            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  7.65            1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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