ChemSpider 2D Image | 2-{2-[4,5-Dimethoxy-2-(1-pyrrolidinylsulfonyl)phenyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C26H26N2O6S

2-{2-[4,5-Dimethoxy-2-(1-pyrrolidinylsulfonyl)phenyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC26H26N2O6S
  • Average mass494.559 Da
  • Monoisotopic mass494.151154 Da
  • ChemSpider ID2193586

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-[4,5-dimethoxy-2-(1-pyrrolidinylsulfonyl)phenyl]ethyl]- [ACD/Index Name]
2-{2-[4,5-Dimethoxy-2-(1-pyrrolidinylsulfonyl)phenyl]ethyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[4,5-Diméthoxy-2-(1-pyrrolidinylsulfonyl)phényl]éthyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4,5-Dimethoxy-2-(1-pyrrolidinylsulfonyl)phenyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
112632-96-9 [RN]
2-(4,5-dimethoxy-2-(pyrrolidin-1-ylsulfonyl)phenethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione
2-{2-[4,5-dimethoxy-2-(pyrrolidin-1-ylsulfonyl)phenyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-{2-[4,5-Dimethoxy-2-(pyrrolidine-1-sulfonyl)-phenyl]-ethyl}-benzo[de]isoquinoline-1,3-dione
3-{2-[4,5-dimethoxy-2-(pyrrolidine-1-sulfonyl)phenyl]ethyl}-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

EU-0078736 [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: 702.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 378.4±35.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 131.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 285.26
    ACD/KOC (pH 5.5): 1990.99
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 285.26
    ACD/KOC (pH 7.4): 1990.99
    Polar Surface Area: 102 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 360.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-018  (Modified Grain method)
    Subcooled liquid VP: 1.86E-014 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):  0.02442
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.174E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -14.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8306
   Biowin2 (Non-Linear Model)     :   0.7426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9152  (months      )
   Biowin4 (Primary Survey Model) :   3.2199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2295
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3063
 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):  2.48E-012 Pa (1.86E-014 mm Hg)
  Log Koa (Koawin est  ): 17.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+006 
       Octanol/air (Koa) model:  2.32E+005 
   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 =  56.1839 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.284 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    :  4.268E+004
      Log Koc:  4.630 

 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 = 2.358 (BCF = 228.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.403E+012  hours   (2.251E+011 days)
    Half-Life from Model Lake : 5.894E+013  hours   (2.456E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0564          4.57         1000       
   Water     10.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  3.01            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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