ChemSpider 2D Image | Benocyclidine | C19H25NS

Benocyclidine

  • Molecular FormulaC19H25NS
  • Average mass299.474 Da
  • Monoisotopic mass299.170776 Da
  • ChemSpider ID110266

More details:






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

1-(1-(2-benzo(b)thienyl)cyclohexyl)piperidine
1-(1-Benzo(b)thien-2-ylcyclohexyl)piperidine
1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-piperidine
1-[1-(1-Benzothien-2-yl)cyclohexyl]piperidine
1-[1-(1-Benzothiophen-2-yl)cyclohexyl]piperidin [German] [ACD/IUPAC Name]
1-[1-(1-Benzothiophen-2-yl)cyclohexyl]piperidine [ACD/IUPAC Name]
1-[1-(1-Benzothiophén-2-yl)cyclohexyl]pipéridine [French] [ACD/IUPAC Name]
Benocyclidine [Wiki]
BTCP
Piperidine, 1-(1-benzo(b)thien-2-ylcyclohexyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64145 [DBID]
GK 13 [DBID]
GK-13 [DBID]
Lopac-B-138 [DBID]
NCGC00015128-01 [DBID]
NCGC00024739-01 [DBID]
Tocris-0702 [DBID]
  • Miscellaneous
    • Chemical Class:

      A tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile diffe rent from that of phencyclidine (PCP) and similar to that of cocaine. ChEBI CHEBI:64145
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.1±21.8 °C
Index of Refraction: 1.622
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 41.51
ACD/KOC (pH 5.5): 81.24
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 1629.69
ACD/KOC (pH 7.4): 3189.81
Polar Surface Area: 31 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 263.8±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    Subcooled liquid VP: 4.27E-006 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):  1.186
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.715E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -4.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2158
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0704  (months      )
   Biowin4 (Primary Survey Model) :   2.9742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0423
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2503
 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):  0.000569 Pa (4.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00527 
       Octanol/air (Koa) model:  0.0159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.56 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7663 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+005
      Log Koc:  5.074 

 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 = 3.832 (BCF = 6789)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3460  hours   (144.2 days)
    Half-Life from Model Lake : 3.789E+004  hours   (1579 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0197          1.56         1000       
   Water     3.41            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 3.61e+003 hr




                    

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