ChemSpider 2D Image | Bis(1-methyl-1H-imidazol-2-yl)(phenyl)methanol | C15H16N4O

Bis(1-methyl-1H-imidazol-2-yl)(phenyl)methanol

  • Molecular FormulaC15H16N4O
  • Average mass268.314 Da
  • Monoisotopic mass268.132416 Da
  • ChemSpider ID2125665

More details:

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

1H-Imidazole-2-methanol, 1-methyl-α-(1-methyl-1H-imidazol-2-yl)-α-phenyl- [ACD/Index Name]
Bis(1-methyl-1H-imidazol-2-yl)(phenyl)methanol [ACD/IUPAC Name]
Bis(1-methyl-1H-imidazol-2-yl)(phenyl)methanol [German] [ACD/IUPAC Name]
Bis(1-méthyl-1H-imidazol-2-yl)(phényl)méthanol [French] [ACD/IUPAC Name]
Bis-(1-methyl-1H-imidazol-2-yl)-phenyl-methanol
bis(1-methyl-2-imidazolyl)phenylhydroxymethane
BIS(1-METHYLIMIDAZOL-2-YL)(PHENYL)METHANOL
bis(1-methylimidazol-2-yl)-phenyl-methanol

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

AE-848/31013001 [DBID]
BAS 00631753 [DBID]
ZINC03876372 [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: 550.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 286.5±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 79.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 17.64
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.35
ACD/KOC (pH 7.4): 234.76
Polar Surface Area: 56 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 220.5±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
    Subcooled liquid VP: 8.42E-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):  794.2
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8015.2 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 :   3.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.557E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -10.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5640
   Biowin2 (Non-Linear Model)     :   0.3262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2980
 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):  1.12E-006 Pa (8.42E-009 mm Hg)
  Log Koa (Koawin est  ): 12.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67 
       Octanol/air (Koa) model:  0.782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.3331 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.7
      Log Koc:  2.298 

 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 = 0.536 (BCF = 3.439)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.064E+009  hours   (1.277E+008 days)
    Half-Life from Model Lake : 3.343E+010  hours   (1.393E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000459        1.57         1000       
   Water     30.8            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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