ChemSpider 2D Image | N-{2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl}-4-fluorobenzamide | C21H16FN3OS

N-{2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl}-4-fluorobenzamide

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID1219056

More details:

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

Benzamide, N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]phenyl]-4-fluoro- [ACD/Index Name]
N-{2-[(3-Cyan-4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl}-4-fluorbenzamid [German] [ACD/IUPAC Name]
N-{2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl}-4-fluorobenzamide [ACD/IUPAC Name]
N-{2-[(3-Cyano-4,6-diméthyl-2-pyridinyl)sulfanyl]phényl}-4-fluorobenzamide [French] [ACD/IUPAC Name]
478045-71-5 [RN]
MFCD02186648 [MDL number]
N-(2-((3-CYANO-4,6-DIMETHYL-2-PYRIDINYL)SULFANYL)PHENYL)-4-FLUOROBENZENECARBOXAMIDE
N-{2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl}-4-fluorobenzenecarboxamide
N-{2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]phenyl}-4-fluorobenzamide

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

Bionet1_004333 [DBID]
ZINC01389889 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 461.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±28.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 104.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1701.66
    ACD/KOC (pH 5.5): 7149.18
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1701.66
    ACD/KOC (pH 7.4): 7149.15
    Polar Surface Area: 91 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 283.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  0.7402
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2298
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4577  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0717
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6931
 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):  6.41E-008 Pa (4.81E-010 mm Hg)
  Log Koa (Koawin est  ): 16.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.8 
       Octanol/air (Koa) model:  1.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9947 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.877 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    :  6.643E+004
      Log Koc:  4.822 

 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 = 2.447 (BCF = 280.1)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.284E+011  hours   (9.517E+009 days)
    Half-Life from Model Lake : 2.492E+012  hours   (1.038E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       2.51e-005       19.8         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.15            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

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