ChemSpider 2D Image | 4-[2-(3,4-Dimethoxyphenyl)-5-methyl-1H-benzimidazol-1-yl]-2,6-bis(2-methyl-2-propanyl)phenol | C30H36N2O3

4-[2-(3,4-Dimethoxyphenyl)-5-methyl-1H-benzimidazol-1-yl]-2,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID2864199

More details:






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

4-[2-(3,4-Dimethoxyphenyl)-5-methyl-1H-benzimidazol-1-yl]-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-[2-(3,4-Dimethoxyphenyl)-5-methyl-1H-benzimidazol-1-yl]-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-[2-(3,4-Diméthoxyphényl)-5-méthyl-1H-benzimidazol-1-yl]-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-[2-(3,4-dimethoxyphenyl)-5-methyl-1H-benzimidazol-1-yl]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 315.2±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 140.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.41
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 485607.63
ACD/KOC (pH 5.5): 396080.16
ACD/LogD (pH 7.4): 7.85
ACD/BCF (pH 7.4): 542855.19
ACD/KOC (pH 7.4): 442773.47
Polar Surface Area: 57 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 429.6±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-016  (Modified Grain method)
    Subcooled liquid VP: 2.64E-013 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):  0.00179
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-016  atm-m3/mole
   Group Method:   3.62E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -13.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.2374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5958  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0065
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1674
 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):  3.52E-011 Pa (2.64E-013 mm Hg)
  Log Koa (Koawin est  ): 21.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+004 
       Octanol/air (Koa) model:  6.04E+008 
   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 = 118.3175 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   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    :  1.156E+007
      Log Koc:  7.063 

 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 = 3.752 (BCF = 5651)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.645E+012  hours   (1.936E+011 days)
    Half-Life from Model Lake : 5.068E+013  hours   (2.112E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00142         2.17         1000       
   Water     0.638           4.32e+003    1000       
   Soil      51              8.64e+003    1000       
   Sediment  48.4            3.89e+004    0          
     Persistence Time: 1.4e+004 hr




                    

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