ChemSpider 2D Image | TN4220000 | C9H19N

TN4220000

  • Molecular FormulaC9H19N
  • Average mass141.254 Da
  • Monoisotopic mass141.151749 Da
  • ChemSpider ID12493

More details:

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

2,2,6,6-tetramethyl piperidine
2,2,6,6-Tetramethylpiperidin [German] [ACD/IUPAC Name]
2,2,6,6-Tetramethylpiperidine [ACD/IUPAC Name]
2,2,6,6-Tétraméthylpipéridine [French] [ACD/IUPAC Name]
212-199-3 [EINECS]
768-66-1 [RN]
Piperidine, 2,2,6,6-tetramethyl- [ACD/Index Name]
TN4220000
[768-66-1] [RN]
1,2,2,3-Tetramethylpiperidine [ACD/IUPAC Name]
More...

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

44N9S1YCFM [DBID]
MFCD00005985 [DBID]
115754_ALDRICH [DBID]
87900_FLUKA [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 102838 [DBID]
NSC102838 [DBID]
UNII:44N9S1YCFM [DBID]
UNII-44N9S1YCFM [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 157.6±8.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 24.4±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 179.3±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) =  2.48
    Log Kow (Exper. database match) =  2.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6  (Modified Grain method)
    MP  (exp database):  28 deg C
    BP  (exp database):  156 deg C
    Subcooled liquid VP: 2.76 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):  1.229e+004
       log Kow used: 2.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12666 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.932E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (exp database)
  Log Kaw used:  -2.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.2086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5212
   Biowin6 (MITI Non-Linear Model):   0.4374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3334
 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):  368 Pa (2.76 mm Hg)
  Log Koa (Koawin est  ): 4.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-009 
       Octanol/air (Koa) model:  1.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-007 
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  1.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9083 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.5
      Log Koc:  2.722 

 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 = 0.956 (BCF = 9.026)
       log Kow used: 2.15 (expkow database)

 Volatilization from Water:
    Henry LC:  5.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.27  hours
    Half-Life from Model Lake :      255.3  hours   (10.64 days)

 Removal In Wastewater Treatment:
    Total removal:               5.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                2.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.379           3.78         1000       
   Water     27.3            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 669 hr

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