ChemSpider 2D Image | (5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)[4-(2-phenylethyl)-1-piperazinyl]methanone | C23H30N2OS

(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)[4-(2-phenylethyl)-1-piperazinyl]methanone

  • Molecular FormulaC23H30N2OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290657

More details:

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

(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)[4-(2-phenylethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)[4-(2-phenylethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(5-Éthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)[4-(2-phényléthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (5-ethyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)[4-(2-phenylethyl)-1-piperazinyl]- [ACD/Index Name]
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)[4-(2-phenylethyl)piperazin-1-yl]methanone
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
(5-Ethyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-(4-phenethyl-piperazin-1-yl)-methanone
1-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-4-(2-phenylethyl)piperazine
5-ethyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl) 4-(2-phenylethyl)piperazinyl etone
MFCD04058383

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-010  (Modified Grain method)
    Subcooled liquid VP: 2.3E-008 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):  0.5696
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7531
   Biowin2 (Non-Linear Model)     :   0.6037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9919  (months      )
   Biowin4 (Primary Survey Model) :   3.1496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1428
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0892
 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):  3.07E-006 Pa (2.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.1559 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.831 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.014E+006
      Log Koc:  6.006 

 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 = 2.761 (BCF = 576.1)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.686E+009  hours   (3.202E+008 days)
    Half-Life from Model Lake : 8.384E+010  hours   (3.493E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       3.65e-005       0.781        1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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