ChemSpider 2D Image | 1-Methyl-4-[(E)-2-(1-naphthyl)vinyl]piperidine | C18H21N

1-Methyl-4-[(E)-2-(1-naphthyl)vinyl]piperidine

  • Molecular FormulaC18H21N
  • Average mass251.366 Da
  • Monoisotopic mass251.167404 Da
  • ChemSpider ID4952522

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Methyl-4-[(E)-2-(1-naphthyl)vinyl]piperidin [German] [ACD/IUPAC Name]
1-Methyl-4-[(E)-2-(1-naphthyl)vinyl]piperidine [ACD/IUPAC Name]
1-Méthyl-4-[(E)-2-(1-naphtyl)vinyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-methyl-4-[(E)-2-(1-naphthalenyl)ethenyl]- [ACD/Index Name]
117613-41-9 [RN]
117613-42-0 [RN]
1-methyl-4-(1-naphthylvinyl)piperidine
1-METHYL-4-(NAPHTHALEN-1-YLVINYL)PIPERIDINE
1-Methyl-4-[(E)-2-naphthalen-1-ylethenyl]piperidine
1-Methyl-4-[2-(1-naphthalenyl)ethenyl]piperidine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 387.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 168.7±21.7 °C
Index of Refraction: 1.676
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 8.62
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 46.88
ACD/KOC (pH 7.4): 189.50
Polar Surface Area: 3 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 229.7±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-006  (Modified Grain method)
    Subcooled liquid VP: 3.83E-005 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):  13.3
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.748E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -5.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4226
   Biowin2 (Non-Linear Model)     :   0.0582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0411
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5740
 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):  0.00511 Pa (3.83E-005 mm Hg)
  Log Koa (Koawin est  ): 10.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000587 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.1013 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 178.7014 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.621E+005
      Log Koc:  5.210 

 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 = 3.132 (BCF = 1356)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4299  hours   (179.1 days)
    Half-Life from Model Lake : 4.703E+004  hours   (1960 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0359          1.09         1000       
   Water     11.8            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  25.9            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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