ChemSpider 2D Image | 5-Cyano-4-(3-fluorophenyl)-2-methyl-N-(2-methylphenyl)-6-thioxo-1,6-dihydro-3-pyridinecarboxamide | C21H16FN3OS

5-Cyano-4-(3-fluorophenyl)-2-methyl-N-(2-methylphenyl)-6-thioxo-1,6-dihydro-3-pyridinecarboxamide

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID1054346

More details:






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

3-Pyridinecarboxamide, 5-cyano-4-(3-fluorophenyl)-1,6-dihydro-2-methyl-N-(2-methylphenyl)-6-thioxo- [ACD/Index Name]
5-Cyan-4-(3-fluorphenyl)-2-methyl-N-(2-methylphenyl)-6-thioxo-1,6-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
5-Cyano-4-(3-fluorophenyl)-2-methyl-N-(2-methylphenyl)-6-thioxo-1,6-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
5-Cyano-4-(3-fluorophényl)-2-méthyl-N-(2-méthylphényl)-6-thioxo-1,6-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
[5-cyano-4-(3-fluorophenyl)-2-methyl-6-thioxo(3-hydropyridyl)]-N-(2-methylphenyl)carboxamide
5-Cyano-4-(3-fluoro-phenyl)-2-methyl-6-thioxo-1,6-dihydro-pyridine-3-carboxylic acid o-tolylamide
5-CYANO-4-(3-FLUOROPHENYL)-2-METHYL-N-(2-METHYLPHENYL)-6-SULFANYLIDENE-1H-PYRIDINE-3-CARBOXAMIDE
5-cyano-4-(3-fluorophenyl)-2-methyl-N-(2-methylphenyl)-6-thioxo-1,6-dihydropyridine-3-carboxamide
Pyridine-3-carboxamide, 1,6-dihydro-5-cyano-4-(3-fluorophenyl)-2-methyl-N-(2-methylphenyl)-6-thioxo-

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

A2241/0094379 [DBID]
BIM-0043730.P001 [DBID]
CBMicro_043555 [DBID]
ZINC01066277 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1074.89
ACD/KOC (pH 5.5): 4949.31
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 107.72
ACD/KOC (pH 7.4): 495.98
Polar Surface Area: 97 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 279.5±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.51E-011 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):  47.2
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.072E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -14.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5398
   Biowin2 (Non-Linear Model)     :   0.0929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6925  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0392
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5145
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 16.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  4.32E+003 
   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 =  66.6208 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.159000 E-17 cm3/molecule-sec
      Half-Life =     0.363 Days (at 7E11 mol/cm3)
      Half-Life =      8.707 Hrs
   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    :  9061
      Log Koc:  3.957 

 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 = 0.820 (BCF = 6.611)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.75E+012  hours   (3.646E+011 days)
    Half-Life from Model Lake : 9.545E+013  hours   (3.977E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       6.78e-005       2.67         1000       
   Water     24.2            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.93e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement