ChemSpider 2D Image | 2-(1-Trityl-1H-imidazol-4-yl)ethanol | C24H22N2O

2-(1-Trityl-1H-imidazol-4-yl)ethanol

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID8864835

More details:






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

1H-Imidazole-4-ethanol, 1-(triphenylmethyl)- [ACD/Index Name]
2-(1-Trityl-1H-imidazol-4-yl)ethanol [ACD/IUPAC Name]
2-(1-Trityl-1H-imidazol-4-yl)ethanol [German] [ACD/IUPAC Name]
2-(1-Trityl-1H-imidazol-4-yl)éthanol [French] [ACD/IUPAC Name]
127607-62-9 [RN]
2-(1-tritylimidazol-4-yl)ethanol
2-[1-(TRIPHENYLMETHYL)-1H-IMIDAZOL-4-YL]ETHAN-1-OL
2-[1-(TRIPHENYLMETHYL)IMIDAZOL-4-YL]ETHANOL
MFCD09926409 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.6±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 111.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 137.44
ACD/KOC (pH 5.5): 637.20
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1093.85
ACD/KOC (pH 7.4): 5071.26
Polar Surface Area: 38 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 322.9±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-014  (Modified Grain method)
    Subcooled liquid VP: 9.21E-012 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):  0.2145
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9925
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0198
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4289
 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):  1.23E-009 Pa (9.21E-012 mm Hg)
  Log Koa (Koawin est  ): 15.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+003 
       Octanol/air (Koa) model:  411 
   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 = 107.6515 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.733E+005
      Log Koc:  5.239 

 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 = 2.648 (BCF = 444.3)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.877E+008  hours   (2.032E+007 days)
    Half-Life from Model Lake : 5.321E+009  hours   (2.217E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0597          2.38         1000       
   Water     9.57            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  32.8            8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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