ChemSpider 2D Image | 4-tert-butylpiperidine | C9H19N

4-tert-butylpiperidine

  • Molecular FormulaC9H19N
  • Average mass141.254 Da
  • Monoisotopic mass141.151749 Da
  • ChemSpider ID67236

More details:

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

1882-42-4 [RN]
217-539-4 [EINECS]
4-(1,1-Dimethylethyl)piperidine
4-(2-Methyl-2-propanyl)piperidin [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)piperidine [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)pipéridine [French] [ACD/IUPAC Name]
4-tert-butylpiperidine
4-TERT-BUTYL-PIPERIDINE
Piperidine, 4-(1,1-dimethylethyl)- [ACD/Index Name]
Piperidine, 4-tert-butyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00800914 [DBID]
BAS 13149388 [DBID]
MFCD05865119 [DBID]
NSC364049 [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: 179.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.6±3.0 kJ/mol
    Flash Point: 54.9±16.5 °C
    Index of Refraction: 1.442
    Molar Refractivity: 44.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.27
    Polar Surface Area: 12 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 26.7±3.0 dyne/cm
    Molar Volume: 168.7±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.693  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2460
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13865 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:   2.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.236E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -2.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.5962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4854
   Biowin6 (MITI Non-Linear Model):   0.3629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0002
 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):  84 Pa (0.63 mm Hg)
  Log Koa (Koawin est  ): 5.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-008 
       Octanol/air (Koa) model:  1.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  8.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3061 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  666.5
      Log Koc:  2.824 

 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 = 1.585 (BCF = 38.5)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.62  hours   (1.234 days)
    Half-Life from Model Lake :      422.7  hours   (17.61 days)

 Removal In Wastewater Treatment:
    Total removal:               6.68  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.28  percent
    Total to Air:                1.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           2.81         1000       
   Water     18.4            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.392           8.1e+003     0          
     Persistence Time: 963 hr

    Click to predict properties on the Chemicalize site


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