ChemSpider 2D Image | (S)-7-Amino-5-benzyl-5-azaspiro[2.4]heptan-4-one | C13H16N2O

(S)-7-Amino-5-benzyl-5-azaspiro[2.4]heptan-4-one

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID9599354

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7S)-7-Amino-5-(phenylmethyl)-5-azaspiro[2.4]heptan-4-one
(7S)-7-Amino-5-benzyl-5-azaspiro[2.4]heptan-4-on [German] [ACD/IUPAC Name]
(7S)-7-Amino-5-benzyl-5-azaspiro[2.4]heptan-4-one [ACD/IUPAC Name]
(7S)-7-Amino-5-benzyl-5-azaspiro[2.4]heptan-4-one [French] [ACD/IUPAC Name]
(S)-7-Amino-5-benzyl-4-oxo-5-azaspiro[2.4]heptane
(S)-7-Amino-5-benzyl-5-azaspiro[2.4]heptan-4-one
144282-41-7 [RN]
5-Azaspiro[2.4]heptan-4-one, 7-amino-5-(phenylmethyl)-, (7S)- [ACD/Index Name]
(S)-7-Amino-5-benzyl-5-aza-spiro[2.4]heptan-4-one
MFCD11053513

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 418.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 207.1±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 62.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): -0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.70
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.86
    ACD/KOC (pH 7.4): 53.35
    Polar Surface Area: 46 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 175.9±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-006  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  7242
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -11.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3532
   Biowin6 (MITI Non-Linear Model):   0.1595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4756
 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):  0.00623 Pa (4.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2586 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3512
      Log Koc:  3.546 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.221E+009  hours   (1.759E+008 days)
    Half-Life from Model Lake : 4.605E+010  hours   (1.919E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.76e-006       2.49         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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