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Search term: MF = 'C_{22}H_{20}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 2-{[1-(2-Thienylsulfonyl)-4-piperidinyl]methyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C22H20N2O4S2

2-{[1-(2-Thienylsulfonyl)-4-piperidinyl]methyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC22H20N2O4S2
  • Average mass440.535 Da
  • Monoisotopic mass440.086456 Da
  • ChemSpider ID2166163

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[[1-(2-thienylsulfonyl)-4-piperidinyl]methyl]- [ACD/Index Name]
2-{[1-(2-Thienylsulfonyl)-4-piperidinyl]methyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[1-(2-Thiénylsulfonyl)-4-pipéridinyl]méthyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{[1-(2-Thienylsulfonyl)-4-piperidinyl]methyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-{[1-(2-Thienylsulfonyl)piperidin-4-yl]methyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-((1-(thiophen-2-ylsulfonyl)piperidin-4-yl)methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]benzo[de]isoquinoline-1,3-dione
2-[1-(Thiophene-2-sulfonyl)-piperidin-4-ylmethyl]-benzo[de]isoquinoline-1,3-dione
2-{[1-(thiophen-2-ylsulfonyl)piperidin-4-yl]methyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
3-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03353072 [DBID]
BIM-0003516.P001 [DBID]
CBMicro_003354 [DBID]
ChemDiv1_005225 [DBID]
EU-0006250 [DBID]
UNM000000566701 [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: 647.1±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 345.1±30.4 °C
    Index of Refraction: 1.694
    Molar Refractivity: 116.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.24
    ACD/KOC (pH 5.5): 1616.62
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.24
    ACD/KOC (pH 7.4): 1616.62
    Polar Surface Area: 111 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 304.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-016  (Modified Grain method)
    Subcooled liquid VP: 2.81E-013 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):  0.04921
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -11.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5378
   Biowin2 (Non-Linear Model)     :   0.0374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2256  (months      )
   Biowin4 (Primary Survey Model) :   3.2122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3837
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4374
 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):  3.75E-011 Pa (2.81E-013 mm Hg)
  Log Koa (Koawin est  ): 15.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+004 
       Octanol/air (Koa) model:  1.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8514 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.382E+004
      Log Koc:  4.642 

 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 = 2.393 (BCF = 247.4)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.725E+010  hours   (1.135E+009 days)
    Half-Life from Model Lake : 2.972E+011  hours   (1.239E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0862          4.44         1000       
   Water     12              1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  3.78            1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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