ChemSpider 2D Image | 2,2,6,6-Tetramethyl-4-{[4-(2-methyl-2-propanyl)benzoyl]amino}piperidinium | C20H33N2O

2,2,6,6-Tetramethyl-4-{[4-(2-methyl-2-propanyl)benzoyl]amino}piperidinium

  • Molecular FormulaC20H33N2O
  • Average mass317.488 Da
  • Monoisotopic mass317.258728 Da
  • ChemSpider ID5661095

  • Charge - Charge

More details:

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

2,2,6,6-Tetramethyl-4-{[4-(2-methyl-2-propanyl)benzoyl]amino}piperidinium [ACD/IUPAC Name]
2,2,6,6-Tetramethyl-4-{[4-(2-methyl-2-propanyl)benzoyl]amino}piperidinium [German] [ACD/IUPAC Name]
2,2,6,6-Tétraméthyl-4-{[4-(2-méthyl-2-propanyl)benzoyl]amino}pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 4-[[4-(1,1-dimethylethyl)benzoyl]amino]-2,2,6,6-tetramethyl- [ACD/Index Name]

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

ZINC04722800 [DBID]

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

Density:
Boiling Point: 437.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 126.1±28.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 6.33
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 12.25
Polar Surface Area: 46 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-009  (Modified Grain method)
    Subcooled liquid VP: 4.89E-007 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):  0.9744
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.975E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -9.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4091
   Biowin2 (Non-Linear Model)     :   0.0545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8336  (months      )
   Biowin4 (Primary Survey Model) :   3.1795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2210
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6965
 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):  6.52E-005 Pa (4.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4466 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.714E+004
      Log Koc:  4.570 

 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 = 2.910 (BCF = 812.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+008  hours   (4.78E+006 days)
    Half-Life from Model Lake : 1.251E+009  hours   (5.214E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000127        2.9          1000       
   Water     7.21            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement