ChemSpider 2D Image | 1-Benzyl-4-vinylpiperidine | C14H19N

1-Benzyl-4-vinylpiperidine

  • Molecular FormulaC14H19N
  • Average mass201.307 Da
  • Monoisotopic mass201.151749 Da
  • ChemSpider ID19521128

More details:

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

1-Benzyl-4-vinylpiperidin [German] [ACD/IUPAC Name]
1-Benzyl-4-vinylpiperidine [ACD/IUPAC Name]
1-Benzyl-4-vinylpipéridine [French] [ACD/IUPAC Name]
42790-44-3 [RN]
Piperidine, 4-ethenyl-1-(phenylmethyl)- [ACD/Index Name]
[42790-44-3] [RN]
1-Benzyl-4-ethenylpiperidine
1-BENZYL-4-ETHENYLPIPERIDINE|1-BENZYL-4-ETHENYLPIPERIDINE
MFCD23701514

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 271.8±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 108.0±21.2 °C
    Index of Refraction: 1.592
    Molar Refractivity: 66.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.67
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 13.42
    ACD/KOC (pH 7.4): 99.29
    Polar Surface Area: 3 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 196.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00137  (Modified Grain method)
    Subcooled liquid VP: 0.0034 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):  213.4
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -3.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5745
   Biowin2 (Non-Linear Model)     :   0.4320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1662
 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):  0.453 Pa (0.0034 mm Hg)
  Log Koa (Koawin est  ): 7.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E-006 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000239 
       Mackay model           :  0.000529 
       Octanol/air (Koa) model:  0.000911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9604 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.499E+004
      Log Koc:  4.176 

 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 = 2.287 (BCF = 193.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      209.6  hours   (8.735 days)
    Half-Life from Model Lake :       2406  hours   (100.2 days)

 Removal In Wastewater Treatment:
    Total removal:              25.05  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.60  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0793          1.78         1000       
   Water     17.1            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  3.05            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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