ChemSpider 2D Image | (S)-sb-203580 | C21H16FN3OS

(S)-sb-203580

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID7822386

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-sb-203580
4-[4-(4-Fluorophenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-2-{4-[(S)-méthylsulfinyl]phényl}-1H-imidazol-5-yl]pyridine [French] [ACD/IUPAC Name]
4-[4-(4-Fluorphenyl)-2-{4-[(S)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridin [German] [ACD/IUPAC Name]
896734-47-7 [RN]
Pyridine, 4-[4-(4-fluorophenyl)-2-[4-[(S)-(1S)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]- [ACD/Index Name]
152121-47-6 [RN]
4-[4-(4-FLUOROPHENYL)-2-{4-[(S)-METHANESULFINYL]PHENYL}-1H-IMIDAZOL-5-YL]PYRIDINE
4-[5-(4-Fluoro-phenyl)-2-(4-methanesulfinyl-phenyl)-3H-imidazol-4-yl]-pyridine
4-[5-(4-fluorophenyl)-2-[4-[(S)-methylsulfinyl]phenyl]-3H-imidazol-4-yl]pyridine
More...

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

2Z5A7553WW [DBID]
SB-203580 [DBID]
UNII:2Z5A7553WW [DBID]
UNII-2Z5A7553WW [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 326.1±31.5 °C
Index of Refraction: 1.715
Molar Refractivity: 104.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 378.40
ACD/KOC (pH 5.5): 2394.08
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.17
ACD/KOC (pH 7.4): 2544.50
Polar Surface Area: 78 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 80.3±5.0 dyne/cm
Molar Volume: 264.8±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-015  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  17.15
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  572.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -15.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3967
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7440  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3278
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2524
 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):  6.15E-010 Pa (4.61E-012 mm Hg)
  Log Koa (Koawin est  ): 18.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E+003 
       Octanol/air (Koa) model:  7.93E+005 
   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 = 100.1726 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   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    :  5.388E+005
      Log Koc:  5.731 

 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 = 1.456 (BCF = 28.55)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+014  hours   (9.915E+012 days)
    Half-Life from Model Lake : 2.596E+015  hours   (1.082E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.33e-006       2.56         1000       
   Water     8.44            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  0.146           3.89e+004    0          
     Persistence Time: 5.84e+003 hr

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