ChemSpider 2D Image | (S)-2-Phenylpiperidine | C11H15N

(S)-2-Phenylpiperidine

  • Molecular FormulaC11H15N
  • Average mass161.243 Da
  • Monoisotopic mass161.120453 Da
  • ChemSpider ID9172548
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Phenylpiperidin [German] [ACD/IUPAC Name]
(2S)-2-Phenylpiperidine
(2S)-2-Phénylpipéridine [French] [ACD/IUPAC Name]
(S)-2-Phenylpiperidine [ACD/IUPAC Name]
70665-05-3 [RN]
MFCD06762615 [MDL number]
Piperidine, 2-phenyl-, (2S)- [ACD/Index Name]
(2S)-2-PHENYLPIPERIDINE|(2S)-2-PHENYLPIPERIDINE
LS-1001

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 257.3±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 111.0±16.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 50.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.91
    Polar Surface Area: 12 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 166.7±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) =  2.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  265.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  60.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0055  (Modified Grain method)
        Subcooled liquid VP: 0.0118 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):  2674
           log Kow used: 2.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3321.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.39E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.364E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.82  (KowWin est)
      Log Kaw used:  -4.245  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.065
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9527
       Biowin2 (Non-Linear Model)     :   0.9741
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8893  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6633  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3760
       Biowin6 (MITI Non-Linear Model):   0.3533
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3074
     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):  1.57 Pa (0.0118 mm Hg)
      Log Koa (Koawin est  ): 7.065
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.91E-006 
           Octanol/air (Koa) model:  2.85E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  6.89E-005 
           Mackay model           :  0.000153 
           Octanol/air (Koa) model:  0.000228 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 104.7408 E-12 cm3/molecule-sec
          Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.225 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3528
          Log Koc:  3.547 
    
     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 = 1.473 (BCF = 29.74)
           log Kow used: 2.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      536.2  hours   (22.34 days)
        Half-Life from Model Lake :       5956  hours   (248.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.50  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.31  percent
        Total to Air:                0.08  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.252           2.45         1000       
       Water     26              360          1000       
       Soil      73.5            720          1000       
       Sediment  0.312           3.24e+003    0          
         Persistence Time: 453 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement