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ChemSpider 2D Image | TEMPONE | C9H16NO2

TEMPONE

  • Molecular FormulaC9H16NO2
  • Average mass170.229 Da
  • Monoisotopic mass170.118103 Da
  • ChemSpider ID454261

More details:

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

(2,2,6,6-Tetramethyl-4-oxo-1-piperidinyl)oxidanyl [German] [ACD/IUPAC Name]
(2,2,6,6-Tetramethyl-4-oxo-1-piperidinyl)oxidanyl [ACD/IUPAC Name]
(2,2,6,6-Tétraméthyl-4-oxo-1-pipéridinyl)oxydanyl [French] [ACD/IUPAC Name]
(2,2,6,6-Tetramethyl-4-oxopiperidin-1-yl)oxidanyl
1-Piperidinyloxy, 2,2,6,6-tetramethyl-4-oxo- [ACD/Index Name]
2,2,6,6-Tetramethyl-4-oxo-piperidin-1-oxyl
2,2,6,6-tetramethyl-4-oxopiperidinooxy
2,2,6,6-Tetramethyl-4-piperidone 1-oxyl
220-778-7 [EINECS]
2896-70-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

179485_ALDRICH [DBID]
AI3-61971 [DBID]
BRN 1818579 [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) =  0.05
    Log Kow (Exper. database match) =  0.12
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  4.792e+004
       log Kow used: 0.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5917e+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 :   4.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (exp database)
  Log Kaw used:  -8.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3050
   Biowin2 (Non-Linear Model)     :   0.0348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4968
   Biowin6 (MITI Non-Linear Model):   0.4413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7826
 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):  0.00289 Pa (2.17E-005 mm Hg)
  Log Koa (Koawin est  ): 8.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.000194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0361 
       Mackay model           :  0.0766 
       Octanol/air (Koa) model:  0.0153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3923 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.55
      Log Koc:  1.922 

 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: 0.12 (expkow database)

 Volatilization from Water:
    Henry LC:  4.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+007  hours   (7.824E+005 days)
    Half-Life from Model Lake : 2.049E+008  hours   (8.536E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000587        3.75         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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