ChemSpider 2D Image | 1-[4-(4-{[5-(2-Methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbonyl}-1-piperazinyl)phenyl]ethanone | C25H32N2O2S

1-[4-(4-{[5-(2-Methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbonyl}-1-piperazinyl)phenyl]ethanone

  • Molecular FormulaC25H32N2O2S
  • Average mass424.599 Da
  • Monoisotopic mass424.218445 Da
  • ChemSpider ID2512818

More details:

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

1-[4-(4-{[5-(2-Methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbonyl}-1-piperazinyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(4-{[5-(2-Methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbonyl}-1-piperazinyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(4-{[5-(2-Méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]carbonyl}-1-pipérazinyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[4-[[5-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]carbonyl]-1-piperazinyl]phenyl]- [ACD/Index Name]
1-(4-{4-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-1-piperazinyl}phenyl)ethanone
1-(4-{4-[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbonyl]piperazin-1-yl}phenyl)ethanone
1-{4-[4-(5-tert-Butyl-4,5,6,7-tetrahydro-benzo[b]thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-ethanone
1-acetyl-4-(4-{[5-(tert-butyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]carbonyl}piperazinyl)benzene
MFCD03945354

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 329.0±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3248.49
ACD/KOC (pH 5.5): 11356.32
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3248.96
ACD/KOC (pH 7.4): 11357.97
Polar Surface Area: 69 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 363.9±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.08E-009 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):  0.07775
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3732
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1327
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1069
 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):  4.11E-007 Pa (3.08E-009 mm Hg)
  Log Koa (Koawin est  ): 17.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31 
       Octanol/air (Koa) model:  9.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.3638 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.974 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.308E+004
      Log Koc:  4.634 

 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 = 2.465 (BCF = 291.9)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+011  hours   (4.787E+009 days)
    Half-Life from Model Lake : 1.253E+012  hours   (5.223E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       6.28e-006       0.677        1000       
   Water     2.54            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  19.1            3.89e+004    0          
     Persistence Time: 1e+004 hr

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