ChemSpider 2D Image | 1-[1-(1-Benzothien-2-yl)cyclohexyl]pyrrolidine | C18H23NS

1-[1-(1-Benzothien-2-yl)cyclohexyl]pyrrolidine

  • Molecular FormulaC18H23NS
  • Average mass285.447 Da
  • Monoisotopic mass285.155121 Da
  • ChemSpider ID166978

More details:






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

1-[1-(1-Benzothien-2-yl)cyclohexyl]pyrrolidine
1-[1-(1-Benzothiophen-2-yl)cyclohexyl]pyrrolidin [German] [ACD/IUPAC Name]
1-[1-(1-Benzothiophen-2-yl)cyclohexyl]pyrrolidine [ACD/IUPAC Name]
1-[1-(1-Benzothiophén-2-yl)cyclohexyl]pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-(1-benzo[b]thien-2-ylcyclohexyl)- [ACD/Index Name]
1-(1-(2-Benzo(b)thienyl)cyclohexyl)pyrrolidine
1-(1-(2-BENZO[B]THIENYL)CYCLOHEXYL)PYRROLIDINE
1-(1-(Benzo[b]thiophen-2-yl)cyclohexyl)pyrrolidine
1-(1-benzo[b]thien-2-ylcyclohexyl)Pyrrolidine
1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-pyrrolidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 410.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.1±21.8 °C
Index of Refraction: 1.637
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 12.28
ACD/KOC (pH 5.5): 28.81
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 150.10
ACD/KOC (pH 7.4): 352.12
Polar Surface Area: 31 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 246.1±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-007  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  3.755
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.241E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -5.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2225
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1014  (months      )
   Biowin4 (Primary Survey Model) :   2.9945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0643
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1303
 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):  0.00116 Pa (8.68E-006 mm Hg)
  Log Koa (Koawin est  ): 10.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.00667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0856 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6434 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.433E+004
      Log Koc:  4.808 

 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 = 3.454 (BCF = 2842)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4478  hours   (186.6 days)
    Half-Life from Model Lake : 4.899E+004  hours   (2041 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0274          1.66         1000       
   Water     6.11            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  42.2            1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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