ChemSpider 2D Image | (2S)-2'H-Spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazolidin]-2'-one | C9H14N2O2

(2S)-2'H-Spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazolidin]-2'-one

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID4470515
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2'H-Spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazolidin]-2'-one [ACD/IUPAC Name]
Spiro[1-azabicyclo[2.2.2]octane-3,5'-oxazolidin]-2'-one, (3S)- [ACD/Index Name]
178419-47-1 [RN]
AR-R17779
AR-R17779 HCl
AR-R17779HCl

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.8±25.7 °C
Index of Refraction: 1.586
Molar Refractivity: 47.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 42 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 140.0±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000522 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):  1.667e+005
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7421e+005 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 :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3511
   Biowin2 (Non-Linear Model)     :   0.0748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2401
   Biowin6 (MITI Non-Linear Model):   0.1874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2536
 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):  0.0696 Pa (0.000522 mm Hg)
  Log Koa (Koawin est  ): 9.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-005 
       Octanol/air (Koa) model:  0.00208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7026 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.5
      Log Koc:  2.443 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.872E+007  hours   (2.864E+006 days)
    Half-Life from Model Lake : 7.497E+008  hours   (3.124E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000156        4.87         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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