ChemSpider 2D Image | 3-(4-(4-(6-Fluorobenzo(b)thien-3-yl)-1-piperazinyl)butyl)-2,5,5-trimethyl-4-thiazolidinone | C22H30FN3OS2

3-(4-(4-(6-Fluorobenzo(b)thien-3-yl)-1-piperazinyl)butyl)-2,5,5-trimethyl-4-thiazolidinone

  • Molecular FormulaC22H30FN3OS2
  • Average mass435.621 Da
  • Monoisotopic mass435.181427 Da
  • ChemSpider ID116143

More details:






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

3-(4-(1-(6-Fluorobenzo(b)thiophen-3-yl)-4-piperazinyl)butyl)-2,5,5-trimethyl-4-thiazolidinone
3-(4-(4-(6-Fluorobenzo(b)thien-3-yl)-1-piperazinyl)butyl)-2,5,5-trimethyl-4-thiazolidinone
3-{4-[4-(6-Fluor-1-benzothiophen-3-yl)-1-piperazinyl]butyl}-2,5,5-trimethyl-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
3-{4-[4-(6-Fluoro-1-benzothiophen-3-yl)-1-piperazinyl]butyl}-2,5,5-trimethyl-1,3-thiazolidin-4-one [ACD/IUPAC Name]
3-{4-[4-(6-Fluoro-1-benzothiophén-3-yl)-1-pipérazinyl]butyl}-2,5,5-triméthyl-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
3-{4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl}-2,5,5-trimethyl-1,3-thiazolidin-4-one
4-Thiazolidinone, 3-(4-(4-(6-fluorobenzo(b)thien-3-yl)-1-piperazinyl)butyl)-2,5,5-trimethyl-
4-Thiazolidinone, 3-[4-[4-(6-fluorobenzo[b]thien-3-yl)-1-piperazinyl]butyl]-2,5,5-trimethyl- [ACD/Index Name]
131540-59-5 [RN]
3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin-1-yl]-butyl}-2,5,5-trimethyl-thiazolidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HP 236 [DBID]
HP-236 [DBID]
P 9236 [DBID]
P-9236 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 7.19
ACD/KOC (pH 5.5): 34.25
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 345.84
ACD/KOC (pH 7.4): 1647.21
Polar Surface Area: 80 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 361.3±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-012  (Modified Grain method)
    Subcooled liquid VP: 9.79E-010 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):  0.2486
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6541
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0536  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7087  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2188
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1728
 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):  1.31E-007 Pa (9.79E-010 mm Hg)
  Log Koa (Koawin est  ): 16.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.5909 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.024 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.023E+006
      Log Koc:  6.306 

 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 = 2.788 (BCF = 613.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+011  hours   (4.992E+009 days)
    Half-Life from Model Lake : 1.307E+012  hours   (5.446E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       2.32e-005       0.667        1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  5.81            3.89e+004    0          
     Persistence Time: 8.59e+003 hr




                    

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