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ChemSpider 2D Image | 4-[4-(4-Fluorophenyl)-2-({4-[methyl(methylene)-lambda~4~-sulfanyl]benzyl}sulfanyl)-1H-imidazol-5-yl]pyridine | C23H20FN3S2

4-[4-(4-Fluorophenyl)-2-({4-[methyl(methylene)-λ4-sulfanyl]benzyl}sulfanyl)-1H-imidazol-5-yl]pyridine

  • Molecular FormulaC23H20FN3S2
  • Average mass421.553 Da
  • Monoisotopic mass421.108276 Da
  • ChemSpider ID5037500

More details:

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

4-[4-(4-Fluorophenyl)-2-({4-[methyl(methylene)-λ4-sulfanyl]benzyl}sulfanyl)-1H-imidazol-5-yl]pyridine [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-2-({4-[méthyl(méthylène)-λ4-sulfanyl]benzyl}sulfanyl)-1H-imidazol-5-yl]pyridine [French] [ACD/IUPAC Name]
4-[4-(4-Fluorphenyl)-2-({4-[methyl(methylen)-λ4-sulfanyl]benzyl}sulfanyl)-1H-imidazol-5-yl]pyridin [German] [ACD/IUPAC Name]
Sulfur, [4-[[[4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]thio]methyl]phenyl]methylmethylene- [ACD/Index Name]
STO512

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

Density: 1.4±0.1 g/cm3
Boiling Point: 651.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 348.0±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 86 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 309.2±5.0 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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-015  (Modified Grain method)
    Subcooled liquid VP: 5.24E-012 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):  0.006487
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.866E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -12.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4177
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4654
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2711
 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):  6.99E-010 Pa (5.24E-012 mm Hg)
  Log Koa (Koawin est  ): 19.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+003 
       Octanol/air (Koa) model:  4.14E+006 
   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 =  48.7035 E-12 cm3/molecule-sec
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.426E+007
      Log Koc:  7.154 

 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 = 4.295 (BCF = 1.972e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+011  hours   (1.118E+010 days)
    Half-Life from Model Lake : 2.927E+012  hours   (1.22E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.00135         5.27         1000       
   Water     0.825           4.32e+003    1000       
   Soil      54.8            8.64e+003    1000       
   Sediment  44.4            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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