ChemSpider 2D Image | 2-(2,3-Dihydro-1H-inden-5-yloxy)-1-[4-(2-thienylsulfonyl)-1-piperazinyl]ethanone | C19H22N2O4S2

2-(2,3-Dihydro-1H-inden-5-yloxy)-1-[4-(2-thienylsulfonyl)-1-piperazinyl]ethanone

  • Molecular FormulaC19H22N2O4S2
  • Average mass406.519 Da
  • Monoisotopic mass406.102112 Da
  • ChemSpider ID2243907

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

2-(2,3-Dihydro-1H-inden-5-yloxy)-1-[4-(2-thienylsulfonyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-inden-5-yloxy)-1-[4-(2-thienylsulfonyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-indén-5-yloxy)-1-[4-(2-thiénylsulfonyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-inden-5-yloxy)-1-[4-(2-thienylsulfonyl)piperazin-1-yl]ethanone
Ethanone, 2-[(2,3-dihydro-1H-inden-5-yl)oxy]-1-[4-(2-thienylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
1-[(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-(2-thienylsulfonyl)piperazine
2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]ethanone
2-(Indan-5-yloxy)-1-[4-(thiophene-2-sulfonyl)-piperazin-1-yl]-ethanone
830343-63-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04805381 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 637.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.5±34.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 105.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.25
    ACD/KOC (pH 5.5): 767.02
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.25
    ACD/KOC (pH 7.4): 767.02
    Polar Surface Area: 104 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 294.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  37.31
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.089E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -10.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4168
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2379  (months      )
   Biowin4 (Primary Survey Model) :   3.4569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1384
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3100
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 13.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  3.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.4063 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.651 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   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    :  7344
      Log Koc:  3.866 

 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 = 0.989 (BCF = 9.76)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.935E+009  hours   (1.64E+008 days)
    Half-Life from Model Lake : 4.293E+010  hours   (1.789E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00203         0.612        1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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