ChemSpider 2D Image | 1-(2-Phenyl-2-propanyl)piperidine | C14H21N

1-(2-Phenyl-2-propanyl)piperidine

  • Molecular FormulaC14H21N
  • Average mass203.323 Da
  • Monoisotopic mass203.167404 Da
  • ChemSpider ID182707

More details:






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

1-(1-methyl-1-phenylethyl)-piperidine
1-(1-Methyl-1-phenylethyl)piperidine
1-(2-Phenyl-2-propanyl)piperidin [German] [ACD/IUPAC Name]
1-(2-Phenyl-2-propanyl)piperidine [ACD/IUPAC Name]
1-(2-Phényl-2-propanyl)pipéridine [French] [ACD/IUPAC Name]
2-phenyl-2-(1-piperidinyl)propane
92321-29-4 [RN]
Piperidine, 1-(1-methyl-1-phenylethyl)- [ACD/Index Name]
1-(1,1-Dimethylbenzyl)piperidine
1-(2-Phenylpropan-2-yl)piperidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 271.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 107.6±15.6 °C
    Index of Refraction: 1.529
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.21
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 2.20
    ACD/KOC (pH 7.4): 13.81
    Polar Surface Area: 3 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 209.7±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) =  3.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  279.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  68.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00225  (Modified Grain method)
        Subcooled liquid VP: 0.00573 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):  415.6
           log Kow used: 3.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  268.16 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.36E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.448E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.53  (KowWin est)
      Log Kaw used:  -3.659  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.189
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3896
       Biowin2 (Non-Linear Model)     :   0.1165
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3049  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1178  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2306
       Biowin6 (MITI Non-Linear Model):   0.1232
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5912
     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):  0.764 Pa (0.00573 mm Hg)
      Log Koa (Koawin est  ): 7.189
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.93E-006 
           Octanol/air (Koa) model:  3.79E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000142 
           Mackay model           :  0.000314 
           Octanol/air (Koa) model:  0.000303 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  96.2375 E-12 cm3/molecule-sec
          Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.334 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.215E+004
          Log Koc:  4.085 
    
     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 = 2.017 (BCF = 104)
           log Kow used: 3.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      157.2  hours   (6.551 days)
        Half-Life from Model Lake :       1835  hours   (76.44 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.98  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.52  percent
        Total to Air:                0.26  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.122           2.67         1000       
       Water     17.7            900          1000       
       Soil      80.8            1.8e+003     1000       
       Sediment  1.38            8.1e+003     0          
         Persistence Time: 1.05e+003 hr
    
    
    
    
                        

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