ChemSpider 2D Image | 2-Benzylpiperidine | C12H17N

2-Benzylpiperidine

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID105447

More details:






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

2-(Phenylmethyl)piperidine
251-255-1 [EINECS]
2-Benzylpiperidin [German] [ACD/IUPAC Name]
2-Benzylpiperidine [ACD/IUPAC Name]
2-Benzylpipéridine [French] [ACD/IUPAC Name]
32838-55-4 [RN]
Piperidine, 2-(phenylmethyl)- [ACD/Index Name]
T6MTJ B1R [WLN]
2-(phenylmethyl)piperidin-1-ium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
AO-801/41077501 [DBID]
BAS 07721712 [DBID]
BRN 0131929 [DBID]
CCRIS 4693 [DBID]
MFCD01701452 [DBID] [MDL number]
ZERO/005797 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 116.1±14.2 °C
Index of Refraction: 1.527
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 12 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 180.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00932  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  267.5 deg C
    Subcooled liquid VP: 0.0108 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):  1355
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1048.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -4.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0007
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3007
   Biowin6 (MITI Non-Linear Model):   0.1786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1920
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 7.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  4.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.000321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2128 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6374
      Log Koc:  3.804 

 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 = 1.680 (BCF = 47.88)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      422.6  hours   (17.61 days)
    Half-Life from Model Lake :       4721  hours   (196.7 days)

 Removal In Wastewater Treatment:
    Total removal:               6.63  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.236           2.31         1000       
   Water     25.2            360          1000       
   Soil      74              720          1000       
   Sediment  0.5             3.24e+003    0          
     Persistence Time: 458 hr




                    

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