Found 217 results

Search term: MF = 'C_{26}H_{21}ClN_{2}O_{2}S'
ChemSpider 2D Image | 4-[4-(Benzyloxy)phenyl]-2-[(4-chlorobenzyl)sulfanyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile | C26H21ClN2O2S

4-[4-(Benzyloxy)phenyl]-2-[(4-chlorobenzyl)sulfanyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

  • Molecular FormulaC26H21ClN2O2S
  • Average mass460.975 Da
  • Monoisotopic mass460.101227 Da
  • ChemSpider ID2215247

More details:

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

3-Pyridinecarbonitrile, 2-[[(4-chlorophenyl)methyl]thio]-1,4,5,6-tetrahydro-6-oxo-4-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
4-[4-(Benzyloxy)phenyl]-2-[(4-chlorbenzyl)sulfanyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)phenyl]-2-[(4-chlorobenzyl)sulfanyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
4-[4-(Benzyloxy)phényl]-2-[(4-chlorobenzyl)sulfanyl]-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
4-(4-Benzyloxy-phenyl)-2-(4-chloro-benzylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
4-[4-(benzyloxy)phenyl]-2-[(4-chlorobenzyl)sulfanyl]-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
4-[4-(benzyloxy)phenyl]-2-[(4-chlorobenzyl)thio]-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
489441-68-1 [RN]
6-[(4-chlorophenyl)methylsulfanyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 683.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.2±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 128.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 6.08
    ACD/BCF (pH 5.5): 24764.41
    ACD/KOC (pH 5.5): 48605.73
    ACD/LogD (pH 7.4): 6.08
    ACD/BCF (pH 7.4): 24761.28
    ACD/KOC (pH 7.4): 48599.59
    Polar Surface Area: 87 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 343.2±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-012 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):  0.02224
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -11.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1775
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7263  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2542
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1945
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 17.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  4.29E+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 =  71.5637 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  2.571E+006
      Log Koc:  6.410 

 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 = 3.350 (BCF = 2237)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.93E+010  hours   (2.054E+009 days)
    Half-Life from Model Lake : 5.378E+011  hours   (2.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0148          3.56         1000       
   Water     3.09            4.32e+003    1000       
   Soil      70.6            8.64e+003    1000       
   Sediment  26.3            3.89e+004    0          
     Persistence Time: 7.53e+003 hr

    Click to predict properties on the Chemicalize site


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