ChemSpider 2D Image | 1-[2-Naphthyl(4-phenyl-1H-pyrrol-3-yl)methyl]-1H-imidazole | C24H19N3

1-[2-Naphthyl(4-phenyl-1H-pyrrol-3-yl)methyl]-1H-imidazole

  • Molecular FormulaC24H19N3
  • Average mass349.428 Da
  • Monoisotopic mass349.157898 Da
  • ChemSpider ID167048

More details:

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

1-[2-Naphthyl(4-phenyl-1H-pyrrol-3-yl)methyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[2-Naphthyl(4-phenyl-1H-pyrrol-3-yl)methyl]-1H-imidazole [ACD/IUPAC Name]
1-[2-Naphtyl(4-phényl-1H-pyrrol-3-yl)méthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-[2-naphthalenyl(4-phenyl-1H-pyrrol-3-yl)methyl]- [ACD/Index Name]
1-[naphthalen-2-yl(4-phenyl-1H-pyrrol-3-yl)methyl]-1H-imidazole
1-[Naphthalen-2-yl-(4-phenyl-1H-pyrrol-3-yl)-methyl]-1H-imidazole
150359-02-7 [RN]
18017-31-7 [RN]
2-Naphthyl-1H-imidazol-1-yl-4-phenyl-1-pyrrol-3-ylmethane
2-Nippym
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS027871 [DBID]
AIDS-027871 [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: 613.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 325.0±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 110.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 198.64
ACD/KOC (pH 5.5): 687.30
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2780.67
ACD/KOC (pH 7.4): 9621.37
Polar Surface Area: 34 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 296.4±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  0.07322
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.719E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7093
   Biowin2 (Non-Linear Model)     :   0.4615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1975
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5350
 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):  3.83E-008 Pa (2.87E-010 mm Hg)
  Log Koa (Koawin est  ): 15.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.4 
       Octanol/air (Koa) model:  537 
   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 = 253.1853 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.065E+006
      Log Koc:  6.783 

 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 = 3.746 (BCF = 5570)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+008  hours   (6.92E+006 days)
    Half-Life from Model Lake : 1.812E+009  hours   (7.549E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0182          1.01         1000       
   Water     5.12            900          1000       
   Soil      41.9            1.8e+003     1000       
   Sediment  53              8.1e+003     0          
     Persistence Time: 2.31e+003 hr

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