ChemSpider 2D Image | 2,6-Di-tert-butyl-4-{[4-(dimethylamino)phenyl](1H-indol-3-yl)methyl}phenol | C31H38N2O

2,6-Di-tert-butyl-4-{[4-(dimethylamino)phenyl](1H-indol-3-yl)methyl}phenol

  • Molecular FormulaC31H38N2O
  • Average mass454.646 Da
  • Monoisotopic mass454.298401 Da
  • ChemSpider ID2509111

More details:

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

2,6-Di-tert-butyl-4-{[4-(dimethylamino)phenyl](1H-indol-3-yl)methyl}phenol
4-{[4-(Dimethylamino)phenyl](1H-indol-3-yl)methyl}-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-{[4-(Dimethylamino)phenyl](1H-indol-3-yl)methyl}-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-{[4-(Diméthylamino)phényl](1H-indol-3-yl)méthyl}-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[4-(dimethylamino)phenyl]-1H-indol-3-ylmethyl]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
112632-96-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 294.0±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 145.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.36
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 625968.06
ACD/KOC (pH 5.5): 435216.88
ACD/LogD (pH 7.4): 8.17
ACD/BCF (pH 7.4): 947896.38
ACD/KOC (pH 7.4): 659044.00
Polar Surface Area: 39 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 414.9±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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.97E-011 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):  0.0006468
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.437E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -11.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1285
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4969  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5681  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4419
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5942
 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):  2.63E-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 19.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  1.05E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 405.6133 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.986 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+008
      Log Koc:  8.039 

 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 = 2.860 (BCF = 724.6)
       log Kow used: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+010  hours   (7.399E+008 days)
    Half-Life from Model Lake : 1.937E+011  hours   (8.072E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00176         0.633        1000       
   Water     0.695           4.32e+003    1000       
   Soil      44.4            8.64e+003    1000       
   Sediment  54.9            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

Click to predict properties on the Chemicalize site


Advertisement