Found 2416 results

Search term: MF = 'C_{19}H_{16}N_{2}O_{4}S'
ChemSpider 2D Image | 1-Ethyl-N-(2-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | C19H16N2O4S

1-Ethyl-N-(2-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide

  • Molecular FormulaC19H16N2O4S
  • Average mass368.406 Da
  • Monoisotopic mass368.083069 Da
  • ChemSpider ID933739

More details:

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

1-Ethyl-N-(2-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indol-6-sulfonamid [German] [ACD/IUPAC Name]
1-Ethyl-N-(2-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide [ACD/IUPAC Name]
1-Éthyl-N-(2-hydroxyphényl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide [French] [ACD/IUPAC Name]
Benz[cd]indole-6-sulfonamide, 1-ethyl-1,2-dihydro-N-(2-hydroxyphenyl)-2-oxo- [ACD/Index Name]
1-ethyl-N-(2-hydroxyphenyl)-2-oxobenzo[cd]indole-6-sulfonamide
842964-13-0 [RN]
KUZNHNIMDQMHSP-UHFFFAOYSA-N

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

BAS 09620489 [DBID]
ZINC00816435 [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: 621.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 329.3±34.3 °C
    Index of Refraction: 1.730
    Molar Refractivity: 98.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.53
    ACD/KOC (pH 5.5): 411.44
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.16
    ACD/KOC (pH 7.4): 393.56
    Polar Surface Area: 95 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 73.2±3.0 dyne/cm
    Molar Volume: 247.6±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-011 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):  5.869
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -14.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8981
   Biowin2 (Non-Linear Model)     :   0.7985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0692
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5635
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 17.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  5.58E+004 
   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 =  63.9622 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.718E+004
      Log Koc:  4.235 

 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 = 1.447 (BCF = 28.02)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+013  hours   (7.062E+011 days)
    Half-Life from Model Lake : 1.849E+014  hours   (7.704E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       7.65e-005       4.01         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement