ChemSpider 2D Image | 3-(5-Cyano-2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[3-(trifluoromethyl)benzyl]propanamide | C19H18F3N3O2

3-(5-Cyano-2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[3-(trifluoromethyl)benzyl]propanamide

  • Molecular FormulaC19H18F3N3O2
  • Average mass377.360 Da
  • Monoisotopic mass377.135101 Da
  • ChemSpider ID7408650

More details:

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

3-(5-Cyan-2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[3-(trifluormethyl)benzyl]propanamid [German] [ACD/IUPAC Name]
3-(5-Cyano-2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[3-(trifluoromethyl)benzyl]propanamide [ACD/IUPAC Name]
3-(5-Cyano-2,4-diméthyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[3-(trifluorométhyl)benzyl]propanamide [French] [ACD/IUPAC Name]
3-Pyridinepropanamide, 5-cyano-1,6-dihydro-2,4-dimethyl-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]

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

ZINC07989520 [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: 592.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.9±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.43
ACD/KOC (pH 5.5): 332.75
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.02
ACD/KOC (pH 7.4): 326.88
Polar Surface Area: 82 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 287.9±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  3.31
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  572.13 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 :   4.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -11.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7748
   Biowin2 (Non-Linear Model)     :   0.8815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6615  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0433
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7959
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 15.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  268 
   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 =  21.0988 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.083 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.533501 E-17 cm3/molecule-sec
      Half-Life =     0.056 Days (at 7E11 mol/cm3)
      Half-Life =      1.339 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    :  2.745E+004
      Log Koc:  4.438 

 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 = 1.861 (BCF = 72.67)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.374E+010  hours   (9.894E+008 days)
    Half-Life from Model Lake :  2.59E+011  hours   (1.079E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000658        1.21         1000       
   Water     5.41            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.367           3.89e+004    0          
     Persistence Time: 7.02e+003 hr

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