ChemSpider 2D Image | 2,6-Di-tert-butyl-4-[2-(2-furyl)-5,6-dimethoxy-1H-benzimidazol-1-yl]phenol | C27H32N2O4

2,6-Di-tert-butyl-4-[2-(2-furyl)-5,6-dimethoxy-1H-benzimidazol-1-yl]phenol

  • Molecular FormulaC27H32N2O4
  • Average mass448.554 Da
  • Monoisotopic mass448.236206 Da
  • ChemSpider ID2145572

More details:

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

2,6-Di-tert-butyl-4-[2-(2-furyl)-5,6-dimethoxy-1H-benzimidazol-1-yl]phenol
4-[2-(2-Furyl)-5,6-dimethoxy-1H-benzimidazol-1-yl]-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-[2-(2-Furyl)-5,6-dimethoxy-1H-benzimidazol-1-yl]-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-[2-(2-Furyl)-5,6-diméthoxy-1H-benzimidazol-1-yl]-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[2-(2-furanyl)-5,6-dimethoxy-1H-benzimidazol-1-yl]- [ACD/Index Name]
2,6-Di-tert-butyl-4-(2-furan-2-yl-5,6-dimethoxy-benzoimidazol-1-yl)-phenol
2,6-di-tert-butyl-4-[2-(furan-2-yl)-5,6-dimethoxy-1H-benzimidazol-1-yl]phenol
2,6-ditert-butyl-4-[2-(furan-2-yl)-5,6-dimethoxybenzimidazol-1-yl]phenol
317324-98-4 [RN]

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

ZINC02270090 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 295.8±32.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 128.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 6.19
    ACD/BCF (pH 5.5): 29261.51
    ACD/KOC (pH 5.5): 53521.18
    ACD/LogD (pH 7.4): 6.22
    ACD/BCF (pH 7.4): 31657.83
    ACD/KOC (pH 7.4): 57904.20
    Polar Surface Area: 70 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 37.8±7.0 dyne/cm
    Molar Volume: 388.8±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-015  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.02576
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -13.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5458
   Biowin2 (Non-Linear Model)     :   0.1975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7238  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0284
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7002
 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):  2.84E-010 Pa (2.13E-012 mm Hg)
  Log Koa (Koawin est  ): 20.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+004 
       Octanol/air (Koa) model:  4.51E+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 = 284.4799 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.071 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    :  3.87E+006
      Log Koc:  6.588 

 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 = 3.675 (BCF = 4730)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     5E+012  hours   (2.083E+011 days)
    Half-Life from Model Lake : 5.455E+013  hours   (2.273E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.000182        0.902        1000       
   Water     0.956           4.32e+003    1000       
   Soil      56.8            8.64e+003    1000       
   Sediment  42.2            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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