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

1-[2-(2-Methylphenoxy)ethyl]-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazole

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID2985774

More details:






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

1-[2-(2-Methylphenoxy)ethyl]-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[2-(2-Methylphenoxy)ethyl]-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazole [ACD/IUPAC Name]
1-[2-(2-Méthylphénoxy)éthyl]-2-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 2-[[4-(1,1-dimethylethyl)phenoxy]methyl]-1-[2-(2-methylphenoxy)ethyl]- [ACD/Index Name]
1-(tert-butyl)-4-({1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl}methoxy)benzene
2-[(4-tert-butylphenoxy)methyl]-1-[2-(2-methylphenoxy)ethyl]-1H-benzimidazole
2-[(4-tert-butylphenoxy)methyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
615280-88-1 [RN]

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

ZINC02198195 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 91350.81
ACD/KOC (pH 5.5): 119604.98
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 102747.82
ACD/KOC (pH 7.4): 134527.00
Polar Surface Area: 36 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 383.2±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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.89  (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):  0.0005871
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.960E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  -7.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6847
   Biowin2 (Non-Linear Model)     :   0.6160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8799  (months      )
   Biowin4 (Primary Survey Model) :   3.1819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1214
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8531
 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  ): 15.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.7 
       Octanol/air (Koa) model:  565 
   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 = 158.2251 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 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    :  2.007E+006
      Log Koc:  6.303 

 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 = 3.769 (BCF = 5874)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+006  hours   (8.129E+004 days)
    Half-Life from Model Lake : 2.128E+007  hours   (8.868E+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       0.015           1.62         1000       
   Water     1.4             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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