ChemSpider 2D Image | 6-{[4-(4-Fluorophenyl)-4-oxobutyl]sulfanyl}-2,3'-bipyridine-5-carbonitrile | C21H16FN3OS

6-{[4-(4-Fluorophenyl)-4-oxobutyl]sulfanyl}-2,3'-bipyridine-5-carbonitrile

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID13172781

More details:






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

[2,3'-Bipyridine]-5-carbonitrile, 6-[[4-(4-fluorophenyl)-4-oxobutyl]thio]- [ACD/Index Name]
6-{[4-(4-Fluorophenyl)-4-oxobutyl]sulfanyl}-2,3'-bipyridine-5-carbonitrile [ACD/IUPAC Name]
6-{[4-(4-Fluorophényl)-4-oxobutyl]sulfanyl}-2,3'-bipyridine-5-carbonitrile [French] [ACD/IUPAC Name]
6-{[4-(4-Fluorphenyl)-4-oxobutyl]sulfanyl}-2,3'-bipyridin-5-carbonitril [German] [ACD/IUPAC Name]
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
2-[4-(4-fluorophenyl)-4-oxobutylthio]-6-(3-pyridyl)pyridine-3-carbonitrile
3-cyano-2-{[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl}-3',6-bipyridine
6-[4-(4-Fluoro-phenyl)-4-oxo-butylsulfanyl]-[2,3']bipyridinyl-5-carbonitrile
944769-54-4 [RN]
AGN-PC-00S1P4
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 593.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.94
ACD/KOC (pH 5.5): 1704.55
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.75
ACD/KOC (pH 7.4): 1710.56
Polar Surface Area: 92 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 285.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-011  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  0.8682
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2374
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0405
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8500
 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):  7.89E-007 Pa (5.92E-009 mm Hg)
  Log Koa (Koawin est  ): 17.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8 
       Octanol/air (Koa) model:  2.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7346 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.525E+005
      Log Koc:  5.656 

 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 = 1.545 (BCF = 35.07)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.34E+011  hours   (2.225E+010 days)
    Half-Life from Model Lake : 5.826E+012  hours   (2.427E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       7.98e-007       14.5         1000       
   Water     4.04            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.78            3.89e+004    0          
     Persistence Time: 8.12e+003 hr




                    

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