ChemSpider 2D Image | 1-Oxa-4-azaspiro[4.5]decane | C8H15NO

1-Oxa-4-azaspiro[4.5]decane

  • Molecular FormulaC8H15NO
  • Average mass141.211 Da
  • Monoisotopic mass141.115356 Da
  • ChemSpider ID245216

More details:

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

177-04-8 [RN]
1-Oxa-4-azaspiro[4.5]decan [German] [ACD/IUPAC Name]
1-Oxa-4-azaspiro[4.5]decane [ACD/Index Name] [ACD/IUPAC Name]
1-Oxa-4-azaspiro[4.5]décane [French] [ACD/IUPAC Name]
Cyclohexanespiro-2'-(1',3'-oxazolidine)
MFCD00128181 [MDL number]
1779-51-7 [RN]
1-OXA-4-AZASPIRO(4.5)DECANE 97
1-OXA-4-AZASPIRO[4.5]DECANE|1-OXA-4-AZASPIRO[4.5]DECANE
4-oxa-1-azaspiro[4.5]decane

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

555800_ALDRICH [DBID]
NSC128259 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 85.3±12.1 °C
Index of Refraction: 1.498
Molar Refractivity: 40.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.41
Polar Surface Area: 21 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 137.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Modified Grain method)
    Subcooled liquid VP: 0.177 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):  7012
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7664e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.710E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -3.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3029
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5325
   Biowin6 (MITI Non-Linear Model):   0.5280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4182
 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):  23.6 Pa (0.177 mm Hg)
  Log Koa (Koawin est  ): 6.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-007 
       Octanol/air (Koa) model:  5.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  4.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2230 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.94
      Log Koc:  1.724 

 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 = 1.175 (BCF = 14.98)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      224.9  hours   (9.372 days)
    Half-Life from Model Lake :       2553  hours   (106.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            2.59         1000       
   Water     24              900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 904 hr

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