ChemSpider 2D Image | 1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-{2-imino-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}ethanone | C30H42N4O2

1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-{2-imino-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}ethanone

  • Molecular FormulaC30H42N4O2
  • Average mass490.680 Da
  • Monoisotopic mass490.330780 Da
  • ChemSpider ID18300064

More details:

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

1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-{2-imino-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}ethanone
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-2-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}ethanon [German] [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-2-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}ethanone [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]-2-{2-imino-3-[2-(1-pipéridinyl)éthyl]-2,3-dihydro-1H-benzimidazol-1-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-[2,3-dihydro-2-imino-3-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-1-yl]- [ACD/Index Name]
1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-2-[2-imino-3-(2-piperidin-1-yl-ethyl)-2,3-dihydro-benzoimidazol-1-yl]-ethanone
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}ethanone
393847-12-6 [RN]
CHEMBL98231

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 591.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 311.6±32.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 146.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 3.69
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 28.66
    ACD/KOC (pH 7.4): 61.79
    Polar Surface Area: 71 Å2
    Polarizability: 57.9±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 430.1±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 4.35E-012 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):  0.001573
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45954 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 :   1.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.638E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -15.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0635
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4697  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5624  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2167
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7905
 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):  5.8E-010 Pa (4.35E-012 mm Hg)
  Log Koa (Koawin est  ): 22.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E+003 
       Octanol/air (Koa) model:  8.28E+009 
   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 = 320.6336 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.018 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    :  5.035E+006
      Log Koc:  6.702 

 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 = 3.007 (BCF = 1016)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.629E+013  hours   (3.179E+012 days)
    Half-Life from Model Lake : 8.323E+014  hours   (3.468E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       5.7e-006        0.801        1000       
   Water     0.617           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

    Click to predict properties on the Chemicalize site


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