ChemSpider 2D Image | 2-[1-(4-Isobutylphenyl)ethyl]-1-methyl-1H-benzimidazole | C20H24N2

2-[1-(4-Isobutylphenyl)ethyl]-1-methyl-1H-benzimidazole

  • Molecular FormulaC20H24N2
  • Average mass292.418 Da
  • Monoisotopic mass292.193939 Da
  • ChemSpider ID4304633

More details:






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

1H-Benzimidazole, 1-methyl-2-[1-[4-(2-methylpropyl)phenyl]ethyl]- [ACD/Index Name]
2-[1-(4-Isobutylphenyl)ethyl]-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[1-(4-Isobutylphenyl)ethyl]-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-[1-(4-Isobutylphényl)éthyl]-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-methyl-2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
1-methyl-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
1-methyl-2-{[4-(2-methylpropyl)phenyl]ethyl}benzimidazole
615281-26-0 [RN]
AC1NO0Q5
AGN-PC-0K50SY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_011384 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 231.2±22.9 °C
Index of Refraction: 1.579
Molar Refractivity: 93.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 2755.78
ACD/KOC (pH 5.5): 8182.04
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5693.53
ACD/KOC (pH 7.4): 16904.36
Polar Surface Area: 18 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 35.5±7.0 dyne/cm
Molar Volume: 281.0±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-007 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):  0.04635
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -4.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7177
   Biowin2 (Non-Linear Model)     :   0.5026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2066
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6146
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 10.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  0.00631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3521 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.873E+005
      Log Koc:  5.273 

 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 = 4.229 (BCF = 1.696e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      420.7  hours   (17.53 days)
    Half-Life from Model Lake :       4732  hours   (197.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.50  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       0.0404          2.64         1000       
   Water     2.81            900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  64.8            8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

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