ChemSpider 2D Image | 2-Cyclopropyl-1-phenethyl-1H-benzoimidazole | C18H18N2

2-Cyclopropyl-1-phenethyl-1H-benzoimidazole

  • Molecular FormulaC18H18N2
  • Average mass262.349 Da
  • Monoisotopic mass262.147003 Da
  • ChemSpider ID2259309

More details:

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

1H-Benzimidazole, 2-cyclopropyl-1-(2-phenylethyl)- [ACD/Index Name]
2-Cyclopropyl-1-(2-phenylethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Cyclopropyl-1-(2-phenylethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-Cyclopropyl-1-(2-phényléthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Cyclopropyl-1-phenethyl-1H-benzoimidazole
2-cyclopropyl-1-(2-phenylethyl)-1H-1,3-benzodiazole
2-cyclopropyl-1-(2-phenylethyl)benzimidazole
2-cyclopropyl-1-phenethyl-1H-benzo[d]imidazole
2-cyclopropyl-1-phenethyl-benzimidazole
876882-52-9 [RN]

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

BAS 11134417 [DBID]
MLS000559477 [DBID]
SMR000149593 [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: 464.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 234.5±22.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 235.17
    ACD/KOC (pH 5.5): 1175.30
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 890.76
    ACD/KOC (pH 7.4): 4451.72
    Polar Surface Area: 18 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 223.8±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  0.5727
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -4.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8601
   Biowin2 (Non-Linear Model)     :   0.9035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0290
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2218
 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):  0.000127 Pa (9.52E-007 mm Hg)
  Log Koa (Koawin est  ): 9.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6667 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.528E+004
      Log Koc:  4.931 

 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 = 3.400 (BCF = 2511)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1321  hours   (55.03 days)
    Half-Life from Model Lake : 1.454E+004  hours   (605.9 days)

 Removal In Wastewater Treatment:
    Total removal:              85.55  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.81  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       0.0694          2.77         1000       
   Water     8.61            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  38.6            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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