ChemSpider 2D Image | 2-(1-Methyl-1H-imidazol-2-yl)-1,1-diphenylethanol | C18H18N2O

2-(1-Methyl-1H-imidazol-2-yl)-1,1-diphenylethanol

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID674763

More details:

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

1H-Imidazole-2-ethanol, 1-methyl-α,α-diphenyl- [ACD/Index Name]
2-(1-Methyl-1H-imidazol-2-yl)-1,1-diphenylethanol [ACD/IUPAC Name]
2-(1-Methyl-1H-imidazol-2-yl)-1,1-diphenylethanol [German] [ACD/IUPAC Name]
2-(1-Methyl-1H-imidazol-2-yl)-1,1-diphenyl-ethanol
2-(1-Méthyl-1H-imidazol-2-yl)-1,1-diphényléthanol [French] [ACD/IUPAC Name]
2-(1-methylimidazol-2-yl)-1,1-diphenylethanol
59023-30-2 [RN]

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

BAS 00631754 [DBID]
Enamine_005882 [DBID]
ZINC00255276 [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: 511.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 263.1±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 86.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.06
    ACD/KOC (pH 5.5): 10.41
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 36.46
    ACD/KOC (pH 7.4): 359.04
    Polar Surface Area: 38 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 254.1±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  17.33
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.572E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -8.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7419
   Biowin2 (Non-Linear Model)     :   0.8188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0050
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4083
 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):  8.6E-007 Pa (6.45E-009 mm Hg)
  Log Koa (Koawin est  ): 12.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  0.647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8713 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3650
      Log Koc:  3.562 

 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 = 1.983 (BCF = 96.09)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.489E+007  hours   (1.454E+006 days)
    Half-Life from Model Lake : 3.806E+008  hours   (1.586E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0254          2.52         1000       
   Water     13.1            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.908           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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