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Search term: MF = 'C_{19}H_{16}N_{2}O_{3}S'
ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | C19H16N2O3S

N-(2,4-Dimethylphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide

  • Molecular FormulaC19H16N2O3S
  • Average mass352.407 Da
  • Monoisotopic mass352.088165 Da
  • ChemSpider ID1420707

More details:

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

Benz[cd]indole-6-sulfonamide, N-(2,4-dimethylphenyl)-1,2-dihydro-2-oxo- [ACD/Index Name]
N-(2,4-Dimethylphenyl)-2-oxo-1,2-dihydrobenzo[cd]indol-6-sulfonamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide [French] [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-benzo[cd]indole-6-sulfonic acid (2,4-dimethyl-phenyl)-amide
412938-21-7 [RN]
AC1LYE8J
AGN-PC-0K9E8I
CHEMBL1324774
MolPort-000-644-404
More...

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

AQ-390/10775029 [DBID]
BAS 00460661 [DBID]
NCGC00098789-01 [DBID]
ZINC02184753 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.708
    Molar Refractivity: 97.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 204.41
    ACD/KOC (pH 5.5): 1568.33
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 200.68
    ACD/KOC (pH 7.4): 1539.71
    Polar Surface Area: 84 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 249.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.45E-010 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):  0.06103
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.525E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8993
   Biowin2 (Non-Linear Model)     :   0.8641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2165  (months      )
   Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0610
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2388
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 16.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  7.48E+003 
   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 =  69.5998 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.844 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    :  1.136E+004
      Log Koc:  4.055 

 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 = 2.800 (BCF = 631.1)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.856E+010  hours   (1.607E+009 days)
    Half-Life from Model Lake : 4.207E+011  hours   (1.753E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00129         3.69         1000       
   Water     7.62            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.45            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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