ChemSpider 2D Image | N-(4-{[(1-Methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}phenyl)acetamide | C20H17N3O4S

N-(4-{[(1-Methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}phenyl)acetamide

  • Molecular FormulaC20H17N3O4S
  • Average mass395.432 Da
  • Monoisotopic mass395.093964 Da
  • ChemSpider ID933740

More details:

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

Acetamide, N-[4-[[(1,2-dihydro-1-methyl-2-oxobenz[cd]indol-6-yl)sulfonyl]amino]phenyl]- [ACD/Index Name]
N-(4-{[(1-Methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[(1-Methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[(1-Méthyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}phényl)acétamide [French] [ACD/IUPAC Name]
801224-76-0 [RN]
AC1LM1XF
AGN-PC-0K0G8J
AKOS000593848
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MCULE-8378065537
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42869112 [DBID]
BAS 09620512 [DBID]
ZINC00816436 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.731
    Molar Refractivity: 105.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.54
    ACD/KOC (pH 5.5): 102.83
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 4.45
    ACD/KOC (pH 7.4): 100.62
    Polar Surface Area: 104 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 75.7±3.0 dyne/cm
    Molar Volume: 264.7±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-012 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):  6.234
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -13.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9796
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2169  (months      )
   Biowin4 (Primary Survey Model) :   3.6881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1362
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3177
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 15.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  522 
   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 =  28.1994 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.552 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    :  7411
      Log Koc:  3.870 

 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 = 0.751 (BCF = 5.639)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+012  hours   (5.57E+010 days)
    Half-Life from Model Lake : 1.458E+013  hours   (6.076E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0079          9.1          1000       
   Water     26              1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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