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ChemSpider 2D Image | 4-(2-METHYL-IMIDAZOL-1-YLMETHYL)-PHENOL | C11H12N2O

4-(2-METHYL-IMIDAZOL-1-YLMETHYL)-PHENOL

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID115007

More details:






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

107700-98-1 [RN]
4-(2-METHYL-IMIDAZOL-1-YLMETHYL)-PHENOL
4-[(2-Methyl-1H-imidazol-1-yl)methyl]phenol [ACD/IUPAC Name]
4-[(2-Methyl-1H-imidazol-1-yl)methyl]phenol [German] [ACD/IUPAC Name]
4-[(2-Méthyl-1H-imidazol-1-yl)méthyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-((2-methyl-1H-imidazol-1-yl)methyl)-
Phenol, 4-[(2-methyl-1H-imidazol-1-yl)methyl]- [ACD/Index Name]
1-(4-hydroxybenzyl)-2-methylimidazole
4-(2-methylimidazol-1-ylmethyl)phenol
4-(2-methyl-imidazol-1-ylmethyl)phenol
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 372.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 179.3±20.9 °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: 0.91
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 62.09
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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.4E-005 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):  1767
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5512.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -7.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8284
   Biowin2 (Non-Linear Model)     :   0.8607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7647  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2515
   Biowin6 (MITI Non-Linear Model):   0.1800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0349
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.00194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.7947 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1777
      Log Koc:  3.250 

 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 = 1.133 (BCF = 13.59)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+006  hours   (4.505E+004 days)
    Half-Life from Model Lake : 1.179E+007  hours   (4.914E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0135          1.89         1000       
   Water     20              360          1000       
   Soil      79.9            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 712 hr




                    

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