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Search term: MF = 'C_{23}H_{18}N_{2}O_{2}'
ChemSpider 2D Image | 1-Trityl-imidazole-3-carboxylic aicd | C23H18N2O2

1-Trityl-imidazole-3-carboxylic aicd

  • Molecular FormulaC23H18N2O2
  • Average mass354.401 Da
  • Monoisotopic mass354.136841 Da
  • ChemSpider ID8745504

More details:

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

191103-80-7 [RN]
1H-Imidazole-4-carboxylic acid, 1-(triphenylmethyl)- [ACD/Index Name]
1-Trityl-1H-imidazol-4-carbonsäure [German] [ACD/IUPAC Name]
1-Trityl-1H-imidazole-4-carboxylic acid [ACD/IUPAC Name]
1-Trityl-imidazole-3-carboxylic aicd
Acide 1-trityl-1H-imidazole-4-carboxylique [French] [ACD/IUPAC Name]
[191103-80-7] [RN]
1-(TRIPHENYLMETHYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
1-(TRIPHENYLMETHYL)IMIDAZOLE-4-CARBOXYLIC ACID
1-trityl-1h-imidazole-4-carboxylicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 546.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 284.2±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 107.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 53.39
    ACD/KOC (pH 5.5): 182.06
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 5.25
    ACD/KOC (pH 7.4): 17.89
    Polar Surface Area: 55 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 304.1±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-012  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  0.1171
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -10.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9560
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2421
   Biowin6 (MITI Non-Linear Model):   0.0563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2003
 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):  1.19E-007 Pa (8.92E-010 mm Hg)
  Log Koa (Koawin est  ): 15.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.2 
       Octanol/air (Koa) model:  2.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7370 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.695E+004
      Log Koc:  4.939 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+009  hours   (5.416E+007 days)
    Half-Life from Model Lake : 1.418E+010  hours   (5.908E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00638         9.6          1000       
   Water     5.5             900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  35.2            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

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