ChemSpider 2D Image | 1-(2-Cyclohexylethyl)-2-(3,4-dimethoxyphenyl)-1H-benzimidazole | C23H28N2O2

1-(2-Cyclohexylethyl)-2-(3,4-dimethoxyphenyl)-1H-benzimidazole

  • Molecular FormulaC23H28N2O2
  • Average mass364.481 Da
  • Monoisotopic mass364.215088 Da
  • ChemSpider ID1059828

More details:

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

1-(2-Cyclohexylethyl)-2-(3,4-dimethoxyphenyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Cyclohexylethyl)-2-(3,4-dimethoxyphenyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Cyclohexyléthyl)-2-(3,4-diméthoxyphényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-cyclohexylethyl)-2-(3,4-dimethoxyphenyl)- [ACD/Index Name]
1H-Benzoimidazole, 1-(2-cyclohexylethyl)-2-(3,4-dimethoxyphenyl)-
1-(2-Cyclohexyl-ethyl)-2-(3,4-dimethoxy-phenyl)-1H-benzoimidazole
4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]-1,2-dimethoxybenzene

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

A2992/0126063 [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: 531.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.3±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 107.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 19009.75
ACD/KOC (pH 5.5): 35698.54
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28739.80
ACD/KOC (pH 7.4): 53970.66
Polar Surface Area: 36 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 315.4±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  0.01593
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.600E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -6.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.9113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2865
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1437
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 13.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  2.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7518 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+005
      Log Koc:  5.442 

 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 = 4.261 (BCF = 1.823e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+005  hours   (6920 days)
    Half-Life from Model Lake : 1.812E+006  hours   (7.55E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0343          2.34         1000       
   Water     2.72            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  64.8            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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