ChemSpider 2D Image | 4,5,6,7-Tetrahydro-1-benzothiophen-2-yl[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]methanone | C18H24N2O3S

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

  • Molecular FormulaC18H24N2O3S
  • Average mass348.460 Da
  • Monoisotopic mass348.150757 Da
  • ChemSpider ID2243337

More details:

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

4,5,6,7-Tetrahydro-1-benzothiophen-2-yl[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro-1-benzothiophen-2-yl[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
4,5,6,7-Tétrahydro-1-benzothiophén-2-yl[4-(tétrahydro-2-furanylcarbonyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (4,5,6,7-tetrahydrobenzo[b]thien-2-yl)[4-[(tetrahydro-2-furanyl)carbonyl]-1-piperazinyl]- [ACD/Index Name]
(4,5,6,7-Tetrahydro-benzo[b]thiophen-2-yl)-[4-(tetrahydro-furan-2-carbonyl)-piperazin-1-yl]-methanone
1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-4-(tetrahydro-2-furanylcarbonyl)piperazine
4,5,6,7-tetrahydro-1-benzothiophen-2-yl[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methanone
MFCD06004659
oxolan-2-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone

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

MLS000065830 [DBID]
SMR000080522 [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: 610.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.2±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 93.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.81
    ACD/KOC (pH 5.5): 216.01
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.81
    ACD/KOC (pH 7.4): 216.01
    Polar Surface Area: 78 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 269.0±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  103.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3627.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7639
   Biowin2 (Non-Linear Model)     :   0.7628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.6090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0170
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9366
 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):  4.17E-006 Pa (3.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.0375 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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 = 0.911 (BCF = 8.15)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.619E+010  hours   (1.508E+009 days)
    Half-Life from Model Lake : 3.948E+011  hours   (1.645E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       8.41e-006       3.09         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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