Found 494 results

Search term: MF = 'C_{23}H_{18}FN_{3}O_{4}S'
ChemSpider 2D Image | 5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridinecarbonitrile | C23H18FN3O4S

5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC23H18FN3O4S
  • Average mass451.470 Da
  • Monoisotopic mass451.100189 Da
  • ChemSpider ID2137640

More details:

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

3-Pyridinecarbonitrile, 5-acetyl-2-[[2-(4-fluorophenyl)-2-oxoethyl]thio]-1,4-dihydro-6-methyl-4-(3-nitrophenyl)- [ACD/Index Name]
5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
5-Acétyl-2-{[2-(4-fluorophényl)-2-oxoéthyl]sulfanyl}-6-méthyl-4-(3-nitrophényl)-1,4-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
5-Acetyl-2-{[2-(4-fluorphenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
5-acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]thio}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridinecarbonitrile

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.7±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1372.61
ACD/KOC (pH 5.5): 6129.92
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1372.62
ACD/KOC (pH 7.4): 6129.94
Polar Surface Area: 141 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 322.0±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-014  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  19.72
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.273 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0533
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3546
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9624
 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):  5.08E-009 Pa (3.81E-011 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  591 
       Octanol/air (Koa) model:  4.7E+004 
   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 = 144.9326 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.020000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.374 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    :  2.526E+004
      Log Koc:  4.403 

 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 = 0.463 (BCF = 2.907)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.444E+013  hours   (1.018E+012 days)
    Half-Life from Model Lake : 2.666E+014  hours   (1.111E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       5.81e-006       0.774        1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement