ChemSpider 2D Image | 4-[2-(2-Methyl-2-propanyl)-4-(3-pyridinyl)-1H-imidazol-5-yl]phenol | C18H19N3O

4-[2-(2-Methyl-2-propanyl)-4-(3-pyridinyl)-1H-imidazol-5-yl]phenol

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID118834

More details:

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

4-[2-(2-Methyl-2-propanyl)-4-(3-pyridinyl)-1H-imidazol-5-yl]phenol [ACD/IUPAC Name]
4-[2-(2-Methyl-2-propanyl)-4-(3-pyridinyl)-1H-imidazol-5-yl]phenol [German] [ACD/IUPAC Name]
4-[2-(2-Méthyl-2-propanyl)-4-(3-pyridinyl)-1H-imidazol-5-yl]phénol [French] [ACD/IUPAC Name]
84782-21-8 [RN]
Phenol, 4-[2-(1,1-dimethylethyl)-4-(3-pyridinyl)-1H-imidazol-5-yl]- [ACD/Index Name]
4-(2-tert-butyl-4-pyridin-3-yl-1H-imidazol-5-yl)phenol
4-(5-(PYRIDIN-3-YL)-2-TERT-BUTYL-3H-IMIDAZOL-4-YL)PHENOL
4-(5-pyridin-3-yl-2-tert-butyl-3h-imidazol-4-yl)phenol
4-[2-TERT-BUTYL-4-(PYRIDIN-3-YL)-1H-IMIDAZOL-5-YL]PHENOL
4-[2-TERT-BUTYL-5-(PYRIDIN-3-YL)-3H-IMIDAZOL-4-YL]PHENOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cgp 8716 [DBID]
Cgp-8716 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 263.7±27.3 °C
Index of Refraction: 1.607
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 74.78
ACD/KOC (pH 5.5): 588.09
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.33
ACD/KOC (pH 7.4): 1433.85
Polar Surface Area: 62 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 249.9±3.0 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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 4.03E-010 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):  27.48
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -12.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3852
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1809  (months      )
   Biowin4 (Primary Survey Model) :   3.2920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0047
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2215
 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):  5.37E-008 Pa (4.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.8 
       Octanol/air (Koa) model:  5.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0936 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.637E+005
      Log Koc:  5.214 

 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 = 2.247 (BCF = 176.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+011  hours   (5.364E+009 days)
    Half-Life from Model Lake : 1.404E+012  hours   (5.851E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.000122        4.2          1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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