ChemSpider 2D Image | 8-Benzyl-1-oxa-8-azaspiro[4.5]decan-2-one | C15H19NO2

8-Benzyl-1-oxa-8-azaspiro[4.5]decan-2-one

  • Molecular FormulaC15H19NO2
  • Average mass245.317 Da
  • Monoisotopic mass245.141586 Da
  • ChemSpider ID10566298

More details:






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

1-Oxa-8-azaspiro[4.5]decan-2-one, 8-(phenylmethyl)- [ACD/Index Name]
35296-14-1 [RN]
8-Benzyl-1-oxa-8-azaspiro[4.5]decan-2-on [German] [ACD/IUPAC Name]
8-Benzyl-1-oxa-8-azaspiro[4.5]decan-2-one [ACD/IUPAC Name]
8-Benzyl-1-oxa-8-azaspiro[4.5]décan-2-one [French] [ACD/IUPAC Name]
[35296-14-1] [RN]
1-Oxa-8-azaspiro[4.5]decan-2-one,8-(phenylmethyl)-
8-(PHENYLMETHYL)-1-OXA-8-AZASPIRO[4.5]DECAN-2-ONE
cis-8-benzyl-1-oxa-8-azaspiro<4.5>decan-2-one
MFCD00795582 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 155.3±17.6 °C
    Index of Refraction: 1.581
    Molar Refractivity: 70.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 1.23
    ACD/KOC (pH 7.4): 17.98
    Polar Surface Area: 30 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 210.4±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) =  1.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  378.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  132.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.23E-006  (Modified Grain method)
        Subcooled liquid VP: 2.7E-005 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):  6626
           log Kow used: 1.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  725.06 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.24E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.086E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.86  (KowWin est)
      Log Kaw used:  -6.761  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.621
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5438
       Biowin2 (Non-Linear Model)     :   0.8112
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3523  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2862  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4126
       Biowin6 (MITI Non-Linear Model):   0.3417
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3875
     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):  0.0036 Pa (2.7E-005 mm Hg)
      Log Koa (Koawin est  ): 8.621
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000833 
           Octanol/air (Koa) model:  0.000103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0292 
           Mackay model           :  0.0625 
           Octanol/air (Koa) model:  0.00814 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 104.8577 E-12 cm3/molecule-sec
          Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.224 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0459 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3967
          Log Koc:  3.598 
    
     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 = 0.731 (BCF = 5.377)
           log Kow used: 1.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.163E+005  hours   (9012 days)
        Half-Life from Model Lake :  2.36E+006  hours   (9.831E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.14  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.04  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       0.034           2.45         1000       
       Water     27.5            900          1000       
       Soil      72.4            1.8e+003     1000       
       Sediment  0.0911          8.1e+003     0          
         Persistence Time: 1.16e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement