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Search term: MF = 'C_{25}H_{25}N_{3}'
ChemSpider 2D Image | 3-(1-Trityl-1H-imidazol-4-yl)-propylamine | C25H25N3

3-(1-Trityl-1H-imidazol-4-yl)-propylamine

  • Molecular FormulaC25H25N3
  • Average mass367.486 Da
  • Monoisotopic mass367.204834 Da
  • ChemSpider ID13658738

More details:

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

195053-89-5 [RN]
1H-Imidazole-4-propanamine, 1-(triphenylmethyl)- [ACD/Index Name]
3-(1-Trityl-1H-imidazol-4-yl)-1-propanamin [German] [ACD/IUPAC Name]
3-(1-Trityl-1H-imidazol-4-yl)-1-propanamine [ACD/IUPAC Name]
3-(1-Trityl-1H-imidazol-4-yl)-1-propanamine [French] [ACD/IUPAC Name]
3-(1-trityl-1H-imidazol-4-yl)propan-1-amine
3-(1-Trityl-1H-imidazol-4-yl)-propylamine
[195053-89-5] [RN]
[2-(4-nitrophenyl)-2-oxo-ethyl] thiocyanate
1-(TRIPHENYLMETHYL)-1H-IMIDAZOLE-4-PROPANAMINE
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: 526.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±26.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 117.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.42
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 7.99
    ACD/KOC (pH 7.4): 33.27
    Polar Surface Area: 44 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 338.4±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.7014
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.928E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -9.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9814
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1905  (months      )
   Biowin4 (Primary Survey Model) :   3.1535  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0974
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3584
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5877 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.94E+006
      Log Koc:  6.900 

 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 = 3.671 (BCF = 4689)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+008  hours   (5.548E+006 days)
    Half-Life from Model Lake : 1.452E+009  hours   (6.052E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00889         1.88         1000       
   Water     3.7             1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.06e+003 hr

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