ChemSpider 2D Image | 2-(4-(tert-Butyl)phenyl)piperidine | C15H23N

2-(4-(tert-Butyl)phenyl)piperidine

  • Molecular FormulaC15H23N
  • Average mass217.350 Da
  • Monoisotopic mass217.183044 Da
  • ChemSpider ID3350399

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

2-(4-(tert-Butyl)phenyl)piperidine
2-[4-(2-Methyl-2-propanyl)phenyl]piperidin [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]piperidine [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phényl]pipéridine [French] [ACD/IUPAC Name]
383128-07-2 [RN]
Piperidine, 2-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
(2R)-2-(4-tert-butylphenyl)piperidine
1213459-64-3 [RN]
1213949-34-8 [RN]
2-(4-tert-butylphenyl)piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-836/41220127 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 316.6±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 146.3±17.5 °C
    Index of Refraction: 1.505
    Molar Refractivity: 69.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 4.76
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 4.91
    ACD/KOC (pH 7.4): 22.56
    Polar Surface Area: 12 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 233.4±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) =  4.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  311.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  92.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
        Subcooled liquid VP: 0.00105 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):  32.93
           log Kow used: 4.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  80.483 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.58E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.050E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.73  (KowWin est)
      Log Kaw used:  -3.835  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.565
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6140
       Biowin2 (Non-Linear Model)     :   0.3338
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5312  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4240  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2697
       Biowin6 (MITI Non-Linear Model):   0.1315
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3883
     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):  0.14 Pa (0.00105 mm Hg)
      Log Koa (Koawin est  ): 8.565
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.14E-005 
           Octanol/air (Koa) model:  9.02E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000773 
           Mackay model           :  0.00171 
           Octanol/air (Koa) model:  0.00716 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 106.1663 E-12 cm3/molecule-sec
          Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.209 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.517E+004
          Log Koc:  4.401 
    
     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 = 2.944 (BCF = 878.4)
           log Kow used: 4.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      242.6  hours   (10.11 days)
        Half-Life from Model Lake :       2770  hours   (115.4 days)
    
     Removal In Wastewater Treatment:
        Total removal:              67.38  percent
        Total biodegradation:        0.60  percent
        Total sludge adsorption:    66.71  percent
        Total to Air:                0.06  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0906          2.42         1000       
       Water     13.7            900          1000       
       Soil      68.9            1.8e+003     1000       
       Sediment  17.3            8.1e+003     0          
         Persistence Time: 1.26e+003 hr
    
    
    
    
                        

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