ChemSpider 2D Image | 2-{[2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-1H-isoindole-1,3(2H)-dione | C24H20N2O4S

2-{[2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC24H20N2O4S
  • Average mass432.492 Da
  • Monoisotopic mass432.114380 Da
  • ChemSpider ID2194299

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[1,2,3,4-tetrahydro-2-(phenylsulfonyl)-1-isoquinolinyl]methyl]- [ACD/Index Name]
2-{[2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-1-isochinolinyl]methyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[2-(Phénylsulfonyl)-1,2,3,4-tétrahydro-1-isoquinoléinyl]méthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{[2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{[2-(phenylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
2-(2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-isoindole-1,3-dione
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
2-{[2-(phenylsulfonyl)-1,2,3,4-tetrahydroisoquinolyl]methyl}benzo[c]azoline-1,3-dione
383898-34-8 [RN]

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

A3028/0127730 [DBID]
EU-0078967 [DBID]
MLS000575796 [DBID]
SMR000196832 [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: 627.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.3±34.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1576.80
    ACD/KOC (pH 5.5): 6769.64
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1576.80
    ACD/KOC (pH 7.4): 6769.64
    Polar Surface Area: 83 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 310.8±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-016  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  0.4214
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -11.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.3194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1906  (months      )
   Biowin4 (Primary Survey Model) :   3.1601  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4640
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3691
 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):  1.12E-010 Pa (8.37E-013 mm Hg)
  Log Koa (Koawin est  ): 16.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+004 
       Octanol/air (Koa) model:  3.54E+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 =  60.7312 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 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    :  8.251E+004
      Log Koc:  4.917 

 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 = 2.599 (BCF = 397)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.77E+010  hours   (1.571E+009 days)
    Half-Life from Model Lake : 4.112E+011  hours   (1.713E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0682          4.23         1000       
   Water     10.9            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  6.44            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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