ChemSpider 2D Image | 1-Benzyl-4-(2-methyl-2-propanyl)piperidine | C16H25N

1-Benzyl-4-(2-methyl-2-propanyl)piperidine

  • Molecular FormulaC16H25N
  • Average mass231.376 Da
  • Monoisotopic mass231.198700 Da
  • ChemSpider ID300407

More details:

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

1-Benzyl-4-(2-methyl-2-propanyl)piperidin [German] [ACD/IUPAC Name]
1-Benzyl-4-(2-methyl-2-propanyl)piperidine [ACD/IUPAC Name]
1-Benzyl-4-(2-méthyl-2-propanyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(1,1-dimethylethyl)-1-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-4-tert-butylpiperidine
7576-09-2 [RN]
MFCD29763308

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

NSC363745 [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: 300.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 123.6±16.2 °C
Index of Refraction: 1.523
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 6.85
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 32.64
ACD/KOC (pH 7.4): 143.42
Polar Surface Area: 3 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 242.1±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000456  (Modified Grain method)
    Subcooled liquid VP: 0.00146 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):  20.43
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.795E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -3.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3763
   Biowin2 (Non-Linear Model)     :   0.0814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2429  (months      )
   Biowin4 (Primary Survey Model) :   3.0774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0845
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5186
 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):  0.195 Pa (0.00146 mm Hg)
  Log Koa (Koawin est  ): 8.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  4.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000556 
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.00393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8373 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.417E+004
      Log Koc:  4.534 

 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 = 3.063 (BCF = 1156)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      95.79  hours   (3.991 days)
    Half-Life from Model Lake :       1173  hours   (48.86 days)

 Removal In Wastewater Treatment:
    Total removal:              73.97  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.20  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.057           2.38         1000       
   Water     9.41            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  22.6            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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