ChemSpider 2D Image | 4-{[(1-Methyl-1H-benzimidazol-2-yl)amino]methyl}-2,6-bis(2-methyl-2-propanyl)phenol | C23H31N3O

4-{[(1-Methyl-1H-benzimidazol-2-yl)amino]methyl}-2,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC23H31N3O
  • Average mass365.512 Da
  • Monoisotopic mass365.246704 Da
  • ChemSpider ID2189519

More details:

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

4-{[(1-Methyl-1H-benzimidazol-2-yl)amino]methyl}-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-{[(1-Methyl-1H-benzimidazol-2-yl)amino]methyl}-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-{[(1-Méthyl-1H-benzimidazol-2-yl)amino]méthyl}-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[[(1-methyl-1H-benzimidazol-2-yl)amino]methyl]- [ACD/Index Name]
2,6-Di-tert-butyl-4-[(1-methyl-1H-benzoimidazol-2-ylamino)-methyl]-phenol
2,6-di-tert-butyl-4-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol
864838-07-3 [RN]

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

ZINC02991746 [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: 487.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 248.3±29.3 °C
Index of Refraction: 1.572
Molar Refractivity: 111.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 1476.21
ACD/KOC (pH 5.5): 3093.55
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 16933.34
ACD/KOC (pH 7.4): 35485.56
Polar Surface Area: 50 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 339.3±7.0 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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-012  (Modified Grain method)
    Subcooled liquid VP: 6.11E-010 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):  0.1846
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -10.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0877
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8886  (months      )
   Biowin4 (Primary Survey Model) :   2.9448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3370
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1664
 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):  8.15E-008 Pa (6.11E-010 mm Hg)
  Log Koa (Koawin est  ): 16.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  1.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.1556 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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    :  1.481E+006
      Log Koc:  6.171 

 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 = 3.369 (BCF = 2337)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.292E+009  hours   (1.372E+008 days)
    Half-Life from Model Lake : 3.592E+010  hours   (1.496E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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         1.13         1000       
   Water     2.83            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  46.1            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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