ChemSpider 2D Image | 8-(6-Fluoro-2-pyridinyl)-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxamide | C19H21FN4O2

8-(6-Fluoro-2-pyridinyl)-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxamide

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID2047669

More details:






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

1-Oxa-4,8-diazaspiro[4.5]decane-4-carboxamide, 8-(6-fluoro-2-pyridinyl)-N-phenyl- [ACD/Index Name]
8-(6-Fluor-2-pyridinyl)-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decan-4-carboxamid [German] [ACD/IUPAC Name]
8-(6-Fluoro-2-pyridinyl)-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxamide [ACD/IUPAC Name]
8-(6-Fluoro-2-pyridinyl)-N-phényl-1-oxa-4,8-diazaspiro[4.5]décane-4-carboxamide [French] [ACD/IUPAC Name]
303151-54-4 [RN]
8-(6-fluoropyridin-2-yl)-N-phenyl-1-oxa-4,8-diazaspiro[4.5]decane-4-carboxamide
MFCD00173316 [MDL number]

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

Bionet1_001309 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 622.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.3±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 95.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.62
    ACD/KOC (pH 5.5): 518.93
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.70
    ACD/KOC (pH 7.4): 519.79
    Polar Surface Area: 58 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 264.8±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) =  4.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  494.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  209.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.22E-010  (Modified Grain method)
        Subcooled liquid VP: 3.87E-008 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):  2.167
           log Kow used: 4.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  235.95 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.83E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.132E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.00  (KowWin est)
      Log Kaw used:  -14.126  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.126
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.9951
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3369  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8820  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1959
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4545
     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):  5.16E-006 Pa (3.87E-008 mm Hg)
      Log Koa (Koawin est  ): 18.126
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.581 
           Octanol/air (Koa) model:  3.28E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.955 
           Mackay model           :  0.979 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 120.9659 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.061 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7859
          Log Koc:  3.895 
    
     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 = 2.381 (BCF = 240.6)
           log Kow used: 4.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.04E+012  hours   (2.517E+011 days)
        Half-Life from Model Lake : 6.589E+013  hours   (2.745E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              30.06  percent
        Total biodegradation:        0.32  percent
        Total sludge adsorption:    29.74  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       1.01e-008       2.12         1000       
       Water     4.05            4.32e+003    1000       
       Soil      94.2            8.64e+003    1000       
       Sediment  1.74            3.89e+004    0          
         Persistence Time: 8.11e+003 hr
    
    
    
    
                        

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