ChemSpider 2D Image | 1-Phenethyl-2-propyl-1H-benzoimidazole | C18H20N2

1-Phenethyl-2-propyl-1H-benzoimidazole

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID618820

More details:

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

1-(2-Phenylethyl)-2-propyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Phenylethyl)-2-propyl-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Phényléthyl)-2-propyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-phenylethyl)-2-propyl- [ACD/Index Name]
1H-Benzoimidazole, 1-phenethyl-2-propyl-
1-Phenethyl-2-propyl-1H-benzoimidazole
1-(2-phenylethyl)-2-propylbenzimidazole
1-PHENETHYL-2-PROPYLBENZIMIDAZOLE
381697-63-8 [RN]

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

A2933/0123464 [DBID]
MLS000595255 [DBID]
SMR000149778 [DBID]
ZINC00099352 [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: 442.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 221.6±22.9 °C
Index of Refraction: 1.588
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 867.24
ACD/KOC (pH 5.5): 2979.52
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3327.74
ACD/KOC (pH 7.4): 11432.92
Polar Surface Area: 18 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 251.5±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  0.3871
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.226E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8591
   Biowin2 (Non-Linear Model)     :   0.9010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0126
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0758
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0622 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.175E+004
      Log Koc:  4.913 

 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 = 3.543 (BCF = 3491)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      585.7  hours   (24.4 days)
    Half-Life from Model Lake :       6526  hours   (271.9 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.65  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0593          2.59         1000       
   Water     7.04            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  45.9            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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