ChemSpider 2D Image | Ethyl 1-trityl-1H-imidazole-4-carboxylate | C25H22N2O2

Ethyl 1-trityl-1H-imidazole-4-carboxylate

  • Molecular FormulaC25H22N2O2
  • Average mass382.454 Da
  • Monoisotopic mass382.168121 Da
  • ChemSpider ID537276

More details:

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

1H-Imidazole-4-carboxylic acid, 1-(triphenylmethyl)-, ethyl ester [ACD/Index Name]
1-Trityl-1H-imidazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
53525-60-3 [RN]
Ethyl 1-trityl-1H-imidazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-trityl-1H-imidazol-4-carboxylat [German] [ACD/IUPAC Name]
[53525-60-3] [RN]
1-Methyl-4-(hydroxymethyl)-1,2,3,6-tetrahydropyridine
4-Imidazolic acid, 1-triphenylmethyl-, ethyl ester
AC1LDGQP
ACMC-209l8h
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.8±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 117.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7253.38
ACD/KOC (pH 5.5): 20169.81
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7268.71
ACD/KOC (pH 7.4): 20212.42
Polar Surface Area: 44 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 344.5±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.03293
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -7.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9400
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3476
 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):  4.24E-007 Pa (3.18E-009 mm Hg)
  Log Koa (Koawin est  ): 13.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1865 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.579E+005
      Log Koc:  5.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.877 (BCF = 7538)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.181E+006  hours   (1.325E+005 days)
    Half-Life from Model Lake :  3.47E+007  hours   (1.446E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.0969          9.8          1000       
   Water     3.98            900          1000       
   Soil      42.2            1.8e+003     1000       
   Sediment  53.7            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

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