ChemSpider 2D Image | 1-Methyl-6-[(4-methyl-1-piperazinyl)sulfonyl]benzo[cd]indol-2(1H)-one | C17H19N3O3S

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

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID634584

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

1-Methyl-6-[(4-methyl-1-piperazinyl)sulfonyl]benzo[cd]indol-2(1H)-on [German] [ACD/IUPAC Name]
1-Methyl-6-[(4-methyl-1-piperazinyl)sulfonyl]benzo[cd]indol-2(1H)-one [ACD/IUPAC Name]
1-Méthyl-6-[(4-méthyl-1-pipérazinyl)sulfonyl]benzo[cd]indol-2(1H)-one [French] [ACD/IUPAC Name]
Benz[cd]indol-2(1H)-one, 1-methyl-6-[(4-methyl-1-piperazinyl)sulfonyl]- [ACD/Index Name]
1-methyl-6-(4-methylpiperazin-1-yl)sulfonylbenzo[cd]indol-2-one
1-methyl-6-[(4-methylpiperazin-1-yl)sulfonyl]benzo[cd]indol-2(1H)-one
448222-91-1 [RN]
AC1LDX18
AGN-PC-0JVIVZ
AKOS002346676
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/13835380 [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: 567.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 93.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 31.98
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.05
    ACD/KOC (pH 7.4): 93.96
    Polar Surface Area: 69 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 248.9±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-011  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  111
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2180.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5880
   Biowin2 (Non-Linear Model)     :   0.1934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1268  (months      )
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1529
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9230
 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):  5.53E-007 Pa (4.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42 
       Octanol/air (Koa) model:  29.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7831 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6989
      Log Koc:  3.844 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.919E+011  hours   (3.716E+010 days)
    Half-Life from Model Lake :  9.73E+012  hours   (4.054E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.32e-006       2.22         1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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