ChemSpider 2D Image | 1,2,2,6,6-Pentamethyl-4-piperidone | C10H19NO

1,2,2,6,6-Pentamethyl-4-piperidone

  • Molecular FormulaC10H19NO
  • Average mass169.264 Da
  • Monoisotopic mass169.146667 Da
  • ChemSpider ID211498

More details:






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

1,2,2,6,6-Pentamethyl-4-piperidinon [German] [ACD/IUPAC Name]
1,2,2,6,6-Pentamethyl-4-piperidinone [ACD/IUPAC Name]
1,2,2,6,6-Pentaméthyl-4-pipéridinone [French] [ACD/IUPAC Name]
1,2,2,6,6-Pentamethyl-4-piperidone
1,2,2,6,6-pentamethylpiperidin-4-one
4-Piperidinone, 1,2,2,6,6-pentamethyl- [ACD/Index Name]
5554-54-1 [RN]
MFCD00234684 [MDL number]
[5554-54-1]
1 2 2 6 6-PENTAMETHYL-4-PIPERIDONE 97
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

536903_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 218.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 79.6±10.0 °C
Index of Refraction: 1.438
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.36
Polar Surface Area: 20 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 190.8±3.0 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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0587  (Modified Grain method)
    Subcooled liquid VP: 0.0876 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):  1.787e+005
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1914e+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 :   4.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.316E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -5.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1007
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1236  (months      )
   Biowin4 (Primary Survey Model) :   2.9864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4182
   Biowin6 (MITI Non-Linear Model):   0.2691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9370
 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):  11.7 Pa (0.0876 mm Hg)
  Log Koa (Koawin est  ): 6.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-007 
       Octanol/air (Koa) model:  5.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.28E-006 
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  4.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6572 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.77
      Log Koc:  1.798 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.704E+004  hours   (710.1 days)
    Half-Life from Model Lake :  1.86E+005  hours   (7751 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.173           3.69         1000       
   Water     51.8            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 816 hr




                    

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