ChemSpider 2D Image | 1-(3,4-dihydro-1,4-ethanonaphthalen-1(2H)-yl)piperidine | C17H23N

1-(3,4-dihydro-1,4-ethanonaphthalen-1(2H)-yl)piperidine

  • Molecular FormulaC17H23N
  • Average mass241.371 Da
  • Monoisotopic mass241.183044 Da
  • ChemSpider ID8529797

More details:






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

1-(3,4-dihydro-1,4-ethanonaphthalen-1(2H)-yl)piperidine
1-(Tricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl)piperidin [German] [ACD/IUPAC Name]
1-(Tricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl)piperidine [ACD/IUPAC Name]
1-(Tricyclo[6.2.2.02,7]dodéca-2,4,6-trién-1-yl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(3,4-dihydro-1,4-ethanonaphthalen-1(2H)-yl)- [ACD/Index Name]
1-Tricyclo[6.2.2.0*2,7*]dodeca-2(7),3,5-trien-1-yl-piperidine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 347.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 148.1±16.2 °C
Index of Refraction: 1.601
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.13
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 26.92
ACD/KOC (pH 7.4): 139.34
Polar Surface Area: 3 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 218.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000322 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):  45.39
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.415E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2981
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   2.9895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.1180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1162
 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):  0.0429 Pa (0.000322 mm Hg)
  Log Koa (Koawin est  ): 8.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-005 
       Octanol/air (Koa) model:  7.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00252 
       Mackay model           :  0.00556 
       Octanol/air (Koa) model:  0.00619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7440 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.626E+004
      Log Koc:  4.983 

 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 = 2.701 (BCF = 502.9)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      449.7  hours   (18.74 days)
    Half-Life from Model Lake :       5036  hours   (209.8 days)

 Removal In Wastewater Treatment:
    Total removal:              51.80  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.25  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.064           2.43         1000       
   Water     12.1            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  9.91            1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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