ChemSpider 2D Image | 4-Hydroxy-TEMPO | C9H18NO2

4-Hydroxy-TEMPO

  • Molecular FormulaC9H18NO2
  • Average mass172.245 Da
  • Monoisotopic mass172.133759 Da
  • ChemSpider ID121639

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

2,2,6,6-Tetramethyl-4-piperidinol-N-oxyl
(4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyl)oxidanyl [ACD/IUPAC Name]
(4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyl)oxidanyl [German] [ACD/IUPAC Name]
(4-Hydroxy-2,2,6,6-tétraméthyl-1-pipéridinyl)oxydanyl [French] [ACD/IUPAC Name]
(4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl
1-Piperidinyloxy, 4-hydroxy-2,2,6,6-tetramethyl- [ACD/Index Name]
2,2,6,6-Tetramethyl-4-hydroxypiperidinooxy
2,2,6,6-Tetramethyl-4-hydroxypiperidinooxy radical
2,2,6,6-Tetramethyl-4-piperidinol 1-oxyl
2226-96-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

176141_ALDRICH [DBID]
56516_FLUKA [DBID]
CCRIS 4555 [DBID]
NSC 142784 [DBID]

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

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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-006  (Modified Grain method)
    Subcooled liquid VP: 8.43E-006 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):  1.96e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8705e+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 :   3.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -9.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4559
   Biowin2 (Non-Linear Model)     :   0.1443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5466
   Biowin6 (MITI Non-Linear Model):   0.4372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2185
 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):  0.00112 Pa (8.43E-006 mm Hg)
  Log Koa (Koawin est  ): 10.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.00558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0879 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9078 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.7
      Log Koc:  1.650 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+008  hours   (8.234E+006 days)
    Half-Life from Model Lake : 2.156E+009  hours   (8.982E+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       5.85e-005       3.21         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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