ChemSpider 2D Image | 2-Phenylpiperidine | C11H15N

2-Phenylpiperidine

  • Molecular FormulaC11H15N
  • Average mass161.243 Da
  • Monoisotopic mass161.120453 Da
  • ChemSpider ID93072

More details:

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

222-422-6 [EINECS]
2-Phenylpiperidin [German] [ACD/IUPAC Name]
2-Phenylpiperidine [ACD/IUPAC Name]
2-Phénylpipéridine [French] [ACD/IUPAC Name]
3466-80-6 [RN]
4461 [Beilstein]
Piperidine, 2-phenyl- [ACD/Index Name]
T6MTJ BR [WLN]
(Piperidin-2-yl)benzene
(R)-2-Phenylpiperidine [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]
MFCD00270125 [DBID]
  • Experimental Physico-chemical Properties

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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

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