ChemSpider 2D Image | 4-(Allyloxy)-2,2,6,6-tetramethylpiperidine | C12H23NO

4-(Allyloxy)-2,2,6,6-tetramethylpiperidine

  • Molecular FormulaC12H23NO
  • Average mass197.317 Da
  • Monoisotopic mass197.177963 Da
  • ChemSpider ID9292133

More details:

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

13191475 [Beilstein]
2,2,6,6-Tetramethyl-4-(2-propen-1-yloxy)piperidine
2,2,6,6-Tetramethyl-4-(prop-2-en-1-yloxy)piperidine [ACD/IUPAC Name]
4-(Allyloxy)-2,2,6,6-tetramethylpiperidin [German] [ACD/IUPAC Name]
4-(Allyloxy)-2,2,6,6-tetramethylpiperidine [ACD/IUPAC Name]
4-(Allyloxy)-2,2,6,6-tétraméthylpipéridine [French] [ACD/IUPAC Name]
43224-75-5 [RN]
872-806-8 [EINECS]
Piperidine, 2,2,6,6-tetramethyl-4-(2-propen-1-yloxy)- [ACD/Index Name]
T6MTJ B1 B1 DO2U1 F1 F1 [WLN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 242.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.9±3.0 kJ/mol
    Flash Point: 103.4±14.8 °C
    Index of Refraction: 1.467
    Molar Refractivity: 60.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.13
    Polar Surface Area: 21 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 29.3±5.0 dyne/cm
    Molar Volume: 218.9±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0139  (Modified Grain method)
    Subcooled liquid VP: 0.0266 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):  3455
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8794.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -4.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0922
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4166
   Biowin6 (MITI Non-Linear Model):   0.1385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6258
 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):  3.55 Pa (0.0266 mm Hg)
  Log Koa (Koawin est  ): 6.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-007 
       Octanol/air (Koa) model:  2.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-005 
       Mackay model           :  6.77E-005 
       Octanol/air (Koa) model:  0.000181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.3963 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.6
      Log Koc:  2.485 

 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 = 1.215 (BCF = 16.41)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1006  hours   (41.9 days)
    Half-Life from Model Lake : 1.109E+004  hours   (462 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           2.01         1000       
   Water     23.4            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.189           8.1e+003     0          
     Persistence Time: 928 hr

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