ChemSpider 2D Image | tenocyclidine | C15H23NS

tenocyclidine

  • Molecular FormulaC15H23NS
  • Average mass249.415 Da
  • Monoisotopic mass249.155121 Da
  • ChemSpider ID56495

More details:






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

1-(1-(2-thienyl)cyclohexyl)piperidine
1-(1-[2-Thienyl]cyclohexyl)piperidine
1-[1-(2-Thienyl)cyclohexyl]piperidin [German] [ACD/IUPAC Name]
1-[1-(2-Thienyl)cyclohexyl]piperidine [ACD/IUPAC Name]
1-[1-(2-Thiényl)cyclohexyl]pipéridine [French] [ACD/IUPAC Name]
1-[1-(thiophen-2-yl)cyclohexyl]piperidine
1867-65-8 [RN]
21500-98-1 [RN]
4898
8BQ45Q6VCL
More...

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

BRN 1246605 [DBID]
DEA No. 7470 [DBID]
NSC 40903 [DBID]
NSC40903 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.6±20.9 °C
Index of Refraction: 1.567
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 6.23
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 45.06
ACD/KOC (pH 7.4): 244.56
Polar Surface Area: 31 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 44.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000217 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):  23.08
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -3.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2396
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1811  (months      )
   Biowin4 (Primary Survey Model) :   3.0464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1748
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0594
 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):  0.0289 Pa (0.000217 mm Hg)
  Log Koa (Koawin est  ): 8.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00373 
       Mackay model           :  0.00823 
       Octanol/air (Koa) model:  0.00814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6683 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+004
      Log Koc:  4.029 

 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 = 2.926 (BCF = 843.9)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      309.8  hours   (12.91 days)
    Half-Life from Model Lake :       3512  hours   (146.3 days)

 Removal In Wastewater Treatment:
    Total removal:              66.47  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.82  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       0.0528          2.15         1000       
   Water     10.7            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 1.92e+003 hr




                    

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