ChemSpider 2D Image | [4-(Benzoyloxy)-2,2,6,6-tetramethyl-1-piperidinyl]oxidanyl | C16H22NO3

[4-(Benzoyloxy)-2,2,6,6-tetramethyl-1-piperidinyl]oxidanyl

  • Molecular FormulaC16H22NO3
  • Average mass276.351 Da
  • Monoisotopic mass276.159973 Da
  • ChemSpider ID2123762

More details:






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

[4-(Benzoyloxy)-2,2,6,6-tetramethyl-1-piperidinyl]oxidanyl [ACD/IUPAC Name]
[4-(Benzoyloxy)-2,2,6,6-tetramethyl-1-piperidinyl]oxidanyl [German] [ACD/IUPAC Name]
[4-(Benzoyloxy)-2,2,6,6-tétraméthyl-1-pipéridinyl]oxydanyl [French] [ACD/IUPAC Name]
[4-(Benzoyloxy)-2,2,6,6-tetramethylpiperidin-1-yl]oxidanyl
1-Piperidinyloxy, 4-(benzoyloxy)-2,2,6,6-tetramethyl- [ACD/Index Name]
1-hydroxy-2,2,6,6-tetramethyl-4-piperidyl benzoate
1-oxyl-2,2,6,6-tetramethlpiperidin-4-yl benzoate
3225-26-1 [RN]
4-BENZOYLOXY-TEMPO
4-Hydroxy-2,2,6,6-tetramethylpiperidine 1-oxyl benzoate free radical
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

371343_ALDRICH [DBID]
56487_FLUKA [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-009  (Modified Grain method)
    Subcooled liquid VP: 6.7E-008 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):  43.39
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  713.02 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 :   5.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.717E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -8.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5499
   Biowin2 (Non-Linear Model)     :   0.8179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4606
   Biowin6 (MITI Non-Linear Model):   0.2287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4384
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 11.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9687 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9325
      Log Koc:  3.970 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.311E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.004  years  
  Kb Half-Life at pH 7:      30.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.628 (BCF = 42.5)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+007  hours   (8.077E+005 days)
    Half-Life from Model Lake : 2.115E+008  hours   (8.812E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00579         3.38         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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