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Search term: MF = 'C_{24}H_{24}N_{2}O_{7}S'
ChemSpider 2D Image | 2-[2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-N-(2-hydroxyethyl)-4,5-dimethoxybenzenesulfonamide | C24H24N2O7S

2-[2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-N-(2-hydroxyethyl)-4,5-dimethoxybenzenesulfonamide

  • Molecular FormulaC24H24N2O7S
  • Average mass484.522 Da
  • Monoisotopic mass484.130432 Da
  • ChemSpider ID2193270

More details:

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

2-[2-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-N-(2-hydroxy-ethyl)-4,5-dimethoxy-benzenesulfonamide
2-[2-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)ethyl]-N-(2-hydroxyethyl)-4,5-dimethoxybenzolsulfonamid [German] [ACD/IUPAC Name]
2-[2-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)éthyl]-N-(2-hydroxyéthyl)-4,5-diméthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
2-[2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-N-(2-hydroxyethyl)-4,5-dimethoxybenzenesulfonamide [ACD/IUPAC Name]
Benzenesulfonamide, 2-[2-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)ethyl]-N-(2-hydroxyethyl)-4,5-dimethoxy- [ACD/Index Name]
112632-96-9 [RN]
2-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-N-(2-hydroxyethyl)-4,5-dimethoxybenzenesulfonamide
2-(2-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl}ethyl)-N-(2-hydroxyethyl)-4,5-dimethoxybenzene-1-sulfonamide
2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-hydroxyethyl)-4,5-dimethoxybenzenesulfonamide
433328-64-4 [RN]

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

MLS000590832 [DBID]
SMR000217672 [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: 724.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.1±3.0 kJ/mol
    Flash Point: 392.2±35.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 125.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.59
    ACD/KOC (pH 5.5): 421.40
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.58
    ACD/KOC (pH 7.4): 421.26
    Polar Surface Area: 131 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 347.6±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  756.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-022  (Modified Grain method)
    Subcooled liquid VP: 1.37E-018 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):  1.609
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -18.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9941
   Biowin2 (Non-Linear Model)     :   0.9105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0973  (months      )
   Biowin4 (Primary Survey Model) :   3.3638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0186
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3585
 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):  1.83E-016 Pa (1.37E-018 mm Hg)
  Log Koa (Koawin est  ): 20.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+010 
       Octanol/air (Koa) model:  7.28E+007 
   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 =  55.5445 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.311 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    :  882.2
      Log Koc:  2.946 

 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 = 0.126 (BCF = 1.337)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+017  hours   (7.816E+015 days)
    Half-Life from Model Lake : 2.046E+018  hours   (8.527E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0575          4.62         1000       
   Water     26.9            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  0.0969          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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