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Search term: MF = 'C_{16}H_{18}ClNO_{2}S'
ChemSpider 2D Image | (3-Chloro-6-methoxy-1-benzothiophen-2-yl)(4-methyl-1-piperidinyl)methanone | C16H18ClNO2S

(3-Chloro-6-methoxy-1-benzothiophen-2-yl)(4-methyl-1-piperidinyl)methanone

  • Molecular FormulaC16H18ClNO2S
  • Average mass323.838 Da
  • Monoisotopic mass323.074677 Da
  • ChemSpider ID839141

More details:

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(3-Chlor-6-methoxy-1-benzothiophen-2-yl)(4-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(3-Chloro-6-methoxy-1-benzothiophen-2-yl)(4-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
(3-Chloro-6-méthoxy-1-benzothiophén-2-yl)(4-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(3-Chloro-6-methoxy-benzo[b]thiophen-2-yl)-(4-methyl-piperidin-1-yl)-methanone
Methanone, (3-chloro-6-methoxybenzo[b]thien-2-yl)(4-methyl-1-piperidinyl)- [ACD/Index Name]
(3-chloro-6-methoxy-1-benzothiophen-2-yl)(4-methylpiperidin-1-yl)methanone
(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
1-(3-CHLORO-6-METHOXY-1-BENZOTHIOPHENE-2-CARBONYL)-4-METHYLPIPERIDINE
1-[(3-chloro-6-methoxy-1-benzothien-2-yl)carbonyl]-4-methylpiperidine
3-chloro-6-methoxybenzo[b]thiophen-2-yl 4-methylpiperidyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04877670 [DBID]
ZINC00586906 [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: 491.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.9±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 851.41
    ACD/KOC (pH 5.5): 4355.06
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 851.41
    ACD/KOC (pH 7.4): 4355.06
    Polar Surface Area: 58 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 254.1±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  2.176
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -8.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.7915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1646  (months      )
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1936
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8421
 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):  8E-005 Pa (6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2088 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7951
      Log Koc:  3.900 

 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 = 2.556 (BCF = 359.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.099E+007  hours   (1.291E+006 days)
    Half-Life from Model Lake : 3.381E+008  hours   (1.409E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.000443        4.49         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.28            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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