ChemSpider 2D Image | 5-{[2-(4-Morpholinyl)ethyl]amino}-2-[4-(1-piperidinylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile | C21H27N5O4S

5-{[2-(4-Morpholinyl)ethyl]amino}-2-[4-(1-piperidinylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID17579698

More details:

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

4-Oxazolecarbonitrile, 5-[[2-(4-morpholinyl)ethyl]amino]-2-[4-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
5-{[2-(4-Morpholinyl)ethyl]amino}-2-[4-(1-piperidinylsulfonyl)phenyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-{[2-(4-Morpholinyl)ethyl]amino}-2-[4-(1-piperidinylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-{[2-(4-Morpholinyl)éthyl]amino}-2-[4-(1-pipéridinylsulfonyl)phényl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-((2-morpholinoethyl)amino)-2-(4-(piperidin-1-ylsulfonyl)phenyl)oxazole-4-carbonitrile
5-(2-morpholin-4-ylethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
5-(2-Morpholin-4-yl-ethylamino)-2-[4-(piperidine-1-sulfonyl)-phenyl]-oxazole-4-carbonitrile
5-{[2-(morpholin-4-yl)ethyl]amino}-2-[4-(piperidin-1-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
5-{[2-(morpholin-4-yl)ethyl]amino}-2-[4-(piperidine-1-sulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
941267-13-6 [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: 682.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.6±34.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 115.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.61
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.26
    ACD/KOC (pH 7.4): 93.93
    Polar Surface Area: 120 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 321.3±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  526.5
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4455.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -18.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0561
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7338  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7336  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4735
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1837
 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):  6.36E-009 Pa (4.77E-011 mm Hg)
  Log Koa (Koawin est  ): 19.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  472 
       Octanol/air (Koa) model:  2.27E+007 
   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 = 197.4279 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 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    :  1.699E+004
      Log Koc:  4.230 

 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 = 0.403 (BCF = 2.527)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+017  hours   (7.232E+015 days)
    Half-Life from Model Lake : 1.894E+018  hours   (7.89E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.64e-009       1.3          1000       
   Water     39.1            4.32e+003    1000       
   Soil      60.8            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 1.99e+003 hr

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