ChemSpider 2D Image | 1-Phenethylimidazole | C11H12N2

1-Phenethylimidazole

  • Molecular FormulaC11H12N2
  • Average mass172.226 Da
  • Monoisotopic mass172.100052 Da
  • ChemSpider ID8395113

More details:

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

1-(2-Phenylethyl)-1H-imidazol [German] [ACD/IUPAC Name]
1-(2-Phenylethyl)-1H-imidazole [ACD/IUPAC Name]
1-(2-Phényléthyl)-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-(2-phenylethyl)- [ACD/Index Name]
1-phenethyl-1H-imidazole
1-Phenethylimidazole
49823-14-5 [RN]
[49823-14-5] [RN]
1-(2-phenylethyl)imidazole
1H-Imidazole,1-(2-phenylethyl)-
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 349.1±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 165.0±22.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 55.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.24
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 12.01
    ACD/KOC (pH 7.4): 185.92
    Polar Surface Area: 18 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 168.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000392 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):  241.5
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.742E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -3.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8483
   Biowin2 (Non-Linear Model)     :   0.9498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7657  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2592
   Biowin6 (MITI Non-Linear Model):   0.2350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1950
 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):  0.0523 Pa (0.000392 mm Hg)
  Log Koa (Koawin est  ): 6.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-005 
       Octanol/air (Koa) model:  4.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00207 
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  3.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1427 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1224
      Log Koc:  3.088 

 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 = 1.460 (BCF = 28.82)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      90.79  hours   (3.783 days)
    Half-Life from Model Lake :       1100  hours   (45.85 days)

 Removal In Wastewater Treatment:
    Total removal:               4.76  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.18  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.607           5.95         1000       
   Water     25.7            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.298           3.24e+003    0          
     Persistence Time: 449 hr

    Click to predict properties on the Chemicalize site


    Advertisement