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, version: 14.00

    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


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