ChemSpider 2D Image | 3-(4-Chlorophenyl)-3H-spiro[2-benzothiophene-1,4'-piperidine] | C18H18ClNS

3-(4-Chlorophenyl)-3H-spiro[2-benzothiophene-1,4'-piperidine]

  • Molecular FormulaC18H18ClNS
  • Average mass315.860 Da
  • Monoisotopic mass315.084839 Da
  • ChemSpider ID14978938

More details:






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

3-(4-Chlorophenyl)-3H-spiro[2-benzothiophene-1,4'-piperidine] [ACD/IUPAC Name]
3-(4-Chlorophényl)-3H-spiro[2-benzothiophene-1,4'-piperidine] [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-3H-spiro[2-benzothiophene-1,4'-piperidine] [German] [ACD/IUPAC Name]
Spiro[benzo[c]thiophene-1(3H),4'-piperidine], 3-(4-chlorophenyl)- [ACD/Index Name]
3-(4-chlorophenyl)spiro[1,3-dihydrobenzo[c]thiophene-1,4'-(hexahydropyridine)]
72365-37-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.6±28.7 °C
Index of Refraction: 1.674
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 15.26
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 20.33
ACD/KOC (pH 7.4): 58.54
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 244.1±5.0 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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  4.504
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.339E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -7.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3847
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1069  (months      )
   Biowin4 (Primary Survey Model) :   3.1165  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0144
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9335
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  2.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7788 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.973E+005
      Log Koc:  5.843 

 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 = 3.223 (BCF = 1669)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.212E+006  hours   (1.338E+005 days)
    Half-Life from Model Lake : 3.504E+007  hours   (1.46E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00168         2.43         1000       
   Water     5.88            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.55e+003 hr




                    

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