ChemSpider 2D Image | 2-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-1-(3-phenoxypropyl)-1H-benzimidazole | C27H30N2O2

2-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-1-(3-phenoxypropyl)-1H-benzimidazole

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID3033741

More details:

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

1H-Benzimidazole, 2-[[4-(1,1-dimethylethyl)phenoxy]methyl]-1-(3-phenoxypropyl)- [ACD/Index Name]
2-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-1-(3-phenoxypropyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-1-(3-phenoxypropyl)-1H-benzimidazole [ACD/IUPAC Name]
2-{[4-(2-Méthyl-2-propanyl)phénoxy]méthyl}-1-(3-phénoxypropyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(tert-butyl)-4-{[1-(3-phenoxypropyl)benzimidazol-2-yl]methoxy}benzene
2-[(4-tert-butylphenoxy)methyl]-1-(3-phenoxypropyl)-1H-benzimidazole
2-[(4-tert-butylphenoxy)methyl]-1-(3-phenoxypropyl)benzimidazole
615280-92-7 [RN]

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

ZINC02204790 [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: 598.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 315.8±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 126.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.54
    ACD/LogD (pH 5.5): 6.65
    ACD/BCF (pH 5.5): 62931.72
    ACD/KOC (pH 5.5): 88474.35
    ACD/LogD (pH 7.4): 6.75
    ACD/BCF (pH 7.4): 79838.02
    ACD/KOC (pH 7.4): 112242.55
    Polar Surface Area: 36 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 384.1±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-012  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  0.0006557
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -7.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7582
   Biowin2 (Non-Linear Model)     :   0.8448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9767  (months      )
   Biowin4 (Primary Survey Model) :   3.2553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1375
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3326
 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):  6.71E-008 Pa (5.03E-010 mm Hg)
  Log Koa (Koawin est  ): 15.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.7 
       Octanol/air (Koa) model:  409 
   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 = 155.1330 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.239E+006
      Log Koc:  6.350 

 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 = 3.846 (BCF = 7013)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+006  hours   (6.758E+004 days)
    Half-Life from Model Lake : 1.769E+007  hours   (7.372E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0152          1.65         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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