ChemSpider 2D Image | 1-Boc-4-oxo-1-azaspiro[5.5]undecane | C15H25NO3

1-Boc-4-oxo-1-azaspiro[5.5]undecane

  • Molecular FormulaC15H25NO3
  • Average mass267.364 Da
  • Monoisotopic mass267.183441 Da
  • ChemSpider ID11022820

More details:

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

1-Azaspiro[5.5]undecane-1-carboxylic acid, 4-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
1-Boc-4-oxo-1-azaspiro[5.5]undecane
2-Methyl-2-propanyl 4-oxo-1-azaspiro[5.5]undecane-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-oxo-1-azaspiro[5.5]undecan-1-carboxylat [German] [ACD/IUPAC Name]
4-Oxo-1-azaspiro[5.5]undécane-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
778647-35-1 [RN]
[778647-35-1] [RN]
CS-12103
MFCD09283648 [MDL number]
t-Butyl 4-oxo-1-azaspiro[5.5]undecane-1-carboxylate
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-43654]

    • Safety:

      20/21/22 Novochemy [NC-43654]
      20/21/36/37/39 Novochemy [NC-43654]
      GHS07; GHS09 Novochemy [NC-43654]
      H332; H403 Novochemy [NC-43654]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43654]
      R52/1180 Novochemy [NC-43654]
      TBC SynQuest 4H56-1-0N4
      Warning Novochemy [NC-43654]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 381.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.3±25.9 °C
Index of Refraction: 1.508
Molar Refractivity: 73.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.64
ACD/KOC (pH 5.5): 1010.73
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.64
ACD/KOC (pH 7.4): 1010.73
Polar Surface Area: 47 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 246.0±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000186 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):  30.44
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  709.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.485E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -7.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3388
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1149  (months      )
   Biowin4 (Primary Survey Model) :   3.3265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2853
   Biowin6 (MITI Non-Linear Model):   0.2329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4231
 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):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 11.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.0349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3098 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.536E+014  years  
  Kb Half-Life at pH 7: 1.536E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.818 (BCF = 65.83)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+006  hours   (1.247E+005 days)
    Half-Life from Model Lake : 3.264E+007  hours   (1.36E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00157         6.53         1000       
   Water     9.76            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.472           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement