ChemSpider 2D Image | 2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | C25H24N2O4S

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

  • Molecular FormulaC25H24N2O4S
  • Average mass448.534 Da
  • Monoisotopic mass448.145691 Da
  • ChemSpider ID2180012

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[[1-[(4-methylphenyl)sulfonyl]-4-piperidinyl]methyl]- [ACD/Index Name]
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}methyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-({1-[(4-Méthylphényl)sulfonyl]-4-pipéridinyl}méthyl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-({1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
112632-96-9 [RN]
2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
3-({1-[(4-methylbenzene)sulfonyl]piperidin-4-yl}methyl)-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
3-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]methyl}-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
326907-73-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14739303 [DBID]
ChemDiv1_005098 [DBID]
MLS000574176 [DBID]
SMR000195766 [DBID]
ZINC04019465 [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: 643.5±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.0±32.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 123.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 933.78
    ACD/KOC (pH 5.5): 4652.67
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 933.78
    ACD/KOC (pH 7.4): 4652.67
    Polar Surface Area: 83 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 331.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-016  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.01049
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.158E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -11.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5887
   Biowin2 (Non-Linear Model)     :   0.0582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.1321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3579
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9046
 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):  2.6E-011 Pa (1.95E-013 mm Hg)
  Log Koa (Koawin est  ): 16.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  3.61E+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 =  57.0382 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.250 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    :  1.309E+005
      Log Koc:  5.117 

 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 = 2.953 (BCF = 898)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+010  hours   (5.647E+008 days)
    Half-Life from Model Lake : 1.478E+011  hours   (6.16E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0784          4.5          1000       
   Water     9.77            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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