ChemSpider 2D Image | Ethyl 1-[(3-chloro-1-benzothiophen-2-yl)carbonyl]-4-piperidinecarboxylate | C17H18ClNO3S

Ethyl 1-[(3-chloro-1-benzothiophen-2-yl)carbonyl]-4-piperidinecarboxylate

  • Molecular FormulaC17H18ClNO3S
  • Average mass351.848 Da
  • Monoisotopic mass351.069580 Da
  • ChemSpider ID1633915

More details:

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

1-[(3-Chloro-1-benzothiophén-2-yl)carbonyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(3-chlorobenzo[b]thien-2-yl)carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(3-chloro-1-benzothiophen-2-yl)carbonyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(3-chlor-1-benzothiophen-2-yl)carbonyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(3-Chloro-benzo[b]thiophene-2-carbonyl)-piperidine-4-carboxylic acid ethyl ester
521322-56-5 [RN]
ethyl 1-(3-chloro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
ethyl 1-(3-chlorobenzo[b]thiophene-2-carbonyl)piperidine-4-carboxylate
ethyl 1-[(3-chloro-1-benzothien-2-yl)carbonyl]-4-piperidinecarboxylate
ethyl 1-[(3-chloro-1-benzothien-2-yl)carbonyl]piperidine-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05602570 [DBID]
ZINC02830105 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.6±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 93.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 799.65
    ACD/KOC (pH 5.5): 4163.87
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 799.65
    ACD/KOC (pH 7.4): 4163.87
    Polar Surface Area: 75 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 264.2±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-007 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):  4.277
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7819
   Biowin2 (Non-Linear Model)     :   0.9409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3160
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8381
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2457 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5961
      Log Koc:  3.775 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.140 (BCF = 138)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.016E+008  hours   (3.34E+007 days)
    Half-Life from Model Lake : 8.745E+009  hours   (3.644E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       9.62e-005       6.71         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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