ChemSpider 2D Image | [4-(2-Methyl-1H-imidazol-1-yl)phenyl]methanol | C11H12N2O

[4-(2-Methyl-1H-imidazol-1-yl)phenyl]methanol

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID9910324

More details:






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

[4-(2-Methyl-1H-imidazol-1-yl)phenyl]methanol [ACD/IUPAC Name]
[4-(2-Methyl-1H-imidazol-1-yl)phenyl]methanol [German] [ACD/IUPAC Name]
[4-(2-Méthyl-1H-imidazol-1-yl)phényl]méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-(2-methyl-1H-imidazol-1-yl)- [ACD/Index Name]
(4-(2-Methyl-1H-imidazol-1-yl)phenyl)methanol
[167758-58-9]
[4-(2-Methylimidazol-1-yl)phenyl]methanol
[4-(2-methylimidazolyl)phenyl]methan-1-ol
167758-58-9 [RN]
'167758-58-9
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09650]
    • Safety:

      20/21/22 Novochemy [NC-09650]
      20/21/36/37/39 Novochemy [NC-09650]
      GHS07; GHS09 Novochemy [NC-09650]
      H332; H403 Novochemy [NC-09650]
      IRRITANT Matrix Scientific 071839
      P332+P313; P305+P351+P338 Novochemy [NC-09650]
      R22 Novochemy [NC-09650]
      Warning Novochemy [NC-09650]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 388.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 188.5±28.4 °C
Index of Refraction: 1.594
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.66
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.50
ACD/KOC (pH 7.4): 95.29
Polar Surface Area: 38 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 164.5±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-008  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  2884
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11645 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 :   6.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.904E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8713
   Biowin2 (Non-Linear Model)     :   0.8840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.2688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0172
 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):  8.75E-005 Pa (6.56E-007 mm Hg)
  Log Koa (Koawin est  ): 12.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0343 
       Octanol/air (Koa) model:  0.279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6534 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.49
      Log Koc:  1.760 

 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 = -0.232 (BCF = 0.5866)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+009  hours   (5.505E+007 days)
    Half-Life from Model Lake : 1.441E+010  hours   (6.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.1e-005        2.52         1000       
   Water     29.8            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 647 hr




                    

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