ChemSpider 2D Image | 4-Ethynyl-2,2,6,6-tetramethyl-4-piperidinol | C11H19NO

4-Ethynyl-2,2,6,6-tetramethyl-4-piperidinol

  • Molecular FormulaC11H19NO
  • Average mass181.275 Da
  • Monoisotopic mass181.146667 Da
  • ChemSpider ID466851

More details:

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

4-Ethinyl-2,2,6,6-tetramethyl-4-piperidinol [German] [ACD/IUPAC Name]
4-Ethynyl-2,2,6,6-tetramethyl-4-piperidinol [ACD/IUPAC Name]
4-Éthynyl-2,2,6,6-tétraméthyl-4-pipéridinol [French] [ACD/IUPAC Name]
4-ethynyl-2,2,6,6-tetramethylpiperidin-4-ol
4-Ethynyl-2,2,6,6-tetramethyl-piperidin-4-ol
4-Piperidinol, 4-ethynyl-2,2,6,6-tetramethyl- [ACD/Index Name]
MFCD00470315 [MDL number]
4-(1-Ethynyl)-2,2,6,6-tetramethyl-4-piperidinol
53654-26-5 [RN]
AC1LBHQ0
More...

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

AE-848/30744036 [DBID]
BAS 00189846 [DBID]
EU-0000461 [DBID]
ZERO/003201 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 237.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.2±6.0 kJ/mol
Flash Point: 49.2±18.0 °C
Index of Refraction: 1.501
Molar Refractivity: 53.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 32 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 183.1±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000341  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  6.169e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99964 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -7.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2633
   Biowin2 (Non-Linear Model)     :   0.0260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1866  (months      )
   Biowin4 (Primary Survey Model) :   3.1692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4501
   Biowin6 (MITI Non-Linear Model):   0.2237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5476
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 8.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.000186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5402 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.34
      Log Koc:  1.877 

 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 = 0.159 (BCF = 1.441)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+006  hours   (7.728E+004 days)
    Half-Life from Model Lake : 2.023E+007  hours   (8.431E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0043          3.23         1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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