ChemSpider 2D Image | SB 202474 | C17H17N3O

SB 202474

  • Molecular FormulaC17H17N3O
  • Average mass279.336 Da
  • Monoisotopic mass279.137177 Da
  • ChemSpider ID4978

More details:

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

172747-50-1 [RN]
4-[5-Ethyl-2-(4-methoxyphenyl)-1H-imidazol-4-yl]pyridin [German] [ACD/IUPAC Name]
4-[5-Ethyl-2-(4-methoxyphenyl)-1H-imidazol-4-yl]pyridine [ACD/IUPAC Name]
4-[5-Éthyl-2-(4-méthoxyphényl)-1H-imidazol-4-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[5-ethyl-2-(4-methoxyphenyl)-1H-imidazol-4-yl]- [ACD/Index Name]
SB 202474
4-[4-ethyl-2-(4-methoxyphenyl)-1H-imidazol-5-yl]-pyridine
4-[5-Ethyl-2-(4-methoxy-phenyl)-3H-imidazol-4-yl]-pyridine
4-Ethyl-2(p-methoxyphenyl)-5-(4'-pyridyl)-IH-imidazole
AG-J-84442
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 183.9±20.4 °C
Index of Refraction: 1.597
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 268.68
ACD/KOC (pH 5.5): 1833.05
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.45
ACD/KOC (pH 7.4): 2104.43
Polar Surface Area: 51 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 241.6±3.0 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  16.02
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-012  atm-m3/mole
   Group Method:   1.07E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6466
   Biowin2 (Non-Linear Model)     :   0.5571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2347  (months      )
   Biowin4 (Primary Survey Model) :   3.4346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0537
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6108
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  7.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9361 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.155E+004
      Log Koc:  4.499 

 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 = 2.008 (BCF = 102)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.899E+008  hours   (1.624E+007 days)
    Half-Life from Model Lake : 4.253E+009  hours   (1.772E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0011          4.76         1000       
   Water     9.21            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.834           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement