ChemSpider 2D Image | 1-Ethyl-6-(4-methyl-piperazine-1-sulfonyl)-1H-benzo[cd]indol-2-one | C18H21N3O3S

1-Ethyl-6-(4-methyl-piperazine-1-sulfonyl)-1H-benzo[cd]indol-2-one

  • Molecular FormulaC18H21N3O3S
  • Average mass359.443 Da
  • Monoisotopic mass359.130371 Da
  • ChemSpider ID952303

More details:

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

1-Ethyl-6-(4-methyl-piperazine-1-sulfonyl)-1H-benzo[cd]indol-2-one
1-Ethyl-6-[(4-methyl-1-piperazinyl)sulfonyl]benzo[cd]indol-2(1H)-on [German] [ACD/IUPAC Name]
1-Ethyl-6-[(4-methyl-1-piperazinyl)sulfonyl]benzo[cd]indol-2(1H)-one [ACD/IUPAC Name]
1-Éthyl-6-[(4-méthyl-1-pipérazinyl)sulfonyl]benzo[cd]indol-2(1H)-one [French] [ACD/IUPAC Name]
1-Ethyl-6-[(4-methylpiperazin-1-yl)sulfonyl]benzo[cd]indol-2(1H)-one
Benz[cd]indol-2(1H)-one, 1-ethyl-6-[(4-methyl-1-piperazinyl)sulfonyl]- [ACD/Index Name]
1-ethyl-6-(4-methylpiperazin-1-yl)sulfonylbenzo[cd]indol-2-one
304685-28-7 [RN]
AC1LLYG7
AGN-PC-0K0RUZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12151046 [DBID]
BAS 01260479 [DBID]
EU-0037207 [DBID]
IFLab1_001165 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.7±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 97.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 2.46
    ACD/KOC (pH 5.5): 48.50
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.24
    ACD/KOC (pH 7.4): 142.52
    Polar Surface Area: 69 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 266.4±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.09E-009 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):  34.75
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  658.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -13.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5813
   Biowin2 (Non-Linear Model)     :   0.1642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0958  (months      )
   Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1452
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8970
 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):  2.79E-007 Pa (2.09E-009 mm Hg)
  Log Koa (Koawin est  ): 14.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2222 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.35E+004
      Log Koc:  4.130 

 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 = 0.277 (BCF = 1.894)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.852E+011  hours   (2.855E+010 days)
    Half-Life from Model Lake : 7.475E+012  hours   (3.115E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.06e-005       2.15         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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