ChemSpider 2D Image | 4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2,2,6,6-tetramethylpiperidine | C15H26N2

4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2,2,6,6-tetramethylpiperidine

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID1577152

More details:






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

4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2,2,6,6-tetramethylpiperidin [German] [ACD/IUPAC Name]
4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2,2,6,6-tetramethylpiperidine [ACD/IUPAC Name]
4-(2,5-Diméthyl-1H-pyrrol-1-yl)-2,2,6,6-tétraméthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(2,5-dimethyl-1H-pyrrol-1-yl)-2,2,6,6-tetramethyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 326.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.3±27.9 °C
Index of Refraction: 1.530
Molar Refractivity: 73.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.50
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 7.78
Polar Surface Area: 17 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 31.1±7.0 dyne/cm
Molar Volume: 238.1±7.0 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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000692 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):  93.39
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.081E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5313
   Biowin2 (Non-Linear Model)     :   0.1821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1317  (months      )
   Biowin4 (Primary Survey Model) :   3.1089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3363
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1084
 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):  0.0923 Pa (0.000692 mm Hg)
  Log Koa (Koawin est  ): 9.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  0.000442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.0341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.7022 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.554 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.953E+004
      Log Koc:  4.470 

 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 = 2.453 (BCF = 284)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5243  hours   (218.5 days)
    Half-Life from Model Lake : 5.733E+004  hours   (2389 days)

 Removal In Wastewater Treatment:
    Total removal:              34.84  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.026           0.952        1000       
   Water     13.1            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  5               1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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