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ChemSpider 2D Image | 5-(4-Benzyl-1-piperidinyl)-2-[4-(4-morpholinylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile | C26H28N4O4S

5-(4-Benzyl-1-piperidinyl)-2-[4-(4-morpholinylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID17579741

More details:






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

4-Oxazolecarbonitrile, 2-[4-(4-morpholinylsulfonyl)phenyl]-5-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
5-(4-Benzyl-1-piperidinyl)-2-[4-(4-morpholinylsulfonyl)phenyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-(4-Benzyl-1-piperidinyl)-2-[4-(4-morpholinylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-(4-Benzyl-1-pipéridinyl)-2-[4-(4-morpholinylsulfonyl)phényl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(4-benzylpiperidin-1-yl)-2-(4-(morpholinosulfonyl)phenyl)oxazole-4-carbonitrile
5-(4-benzylpiperidin-1-yl)-2-(4-morpholin-4-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
5-(4-benzylpiperidin-1-yl)-2-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
5-(4-benzylpiperidin-1-yl)-2-[4-(morpholine-4-sulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
5-(4-Benzyl-piperidin-1-yl)-2-[4-(morpholine-4-sulfonyl)-phenyl]-oxazole-4-carbonitrile
941267-57-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 703.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 379.0±35.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 131.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 360.40
    ACD/KOC (pH 5.5): 2353.70
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 360.40
    ACD/KOC (pH 7.4): 2353.71
    Polar Surface Area: 108 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 356.8±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) =  3.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  654.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  284.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.54E-015  (Modified Grain method)
        Subcooled liquid VP: 2.68E-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):  0.2205
           log Kow used: 3.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.70511 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.38E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.041E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.86  (KowWin est)
      Log Kaw used:  -15.012  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.872
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4502
       Biowin2 (Non-Linear Model)     :   0.0680
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7119  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7105  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5765
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1792
     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):  3.57E-010 Pa (2.68E-012 mm Hg)
      Log Koa (Koawin est  ): 18.872
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.4E+003 
           Octanol/air (Koa) model:  1.83E+006 
       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 = 118.2507 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.085 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    :  3.342E+005
          Log Koc:  5.524 
    
     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 = 2.270 (BCF = 186.2)
           log Kow used: 3.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.46E+013  hours   (2.275E+012 days)
        Half-Life from Model Lake : 5.956E+014  hours   (2.482E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.11  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.83  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       2.77e-005       2.17         1000       
       Water     4.21            4.32e+003    1000       
       Soil      94.6            8.64e+003    1000       
       Sediment  1.24            3.89e+004    0          
         Persistence Time: 7.98e+003 hr
    
    
    
    
                        

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