ChemSpider 2D Image | 4-Chloro-N-(9-ethyl-9H-carbazol-3-yl)benzenesulfonamide | C20H17ClN2O2S

4-Chloro-N-(9-ethyl-9H-carbazol-3-yl)benzenesulfonamide

  • Molecular FormulaC20H17ClN2O2S
  • Average mass384.879 Da
  • Monoisotopic mass384.069916 Da
  • ChemSpider ID1365088

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

4-Chlor-N-(9-ethyl-9H-carbazol-3-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(9-ethyl-9H-carbazol-3-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(9-éthyl-9H-carbazol-3-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-(9-ethyl-9H-carbazol-3-yl)- [ACD/Index Name]
380552-64-7 [RN]
4-CHLORO-N-(9-ETHYL-9H-CARBAZOL-3-YL)BENZENE-1-SULFONAMIDE
4-Chloro-N-(9-ethyl-9H-carbazol-3-yl)-benzenesulfonamide
4-chloro-N-(9-ethylcarbazol-3-yl)benzenesulfonamide
AC1LW48X
AGN-PC-0K8JX3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/34999031 [DBID]
ZINC02051807 [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: 526.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±32.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6959.86
    ACD/KOC (pH 5.5): 19587.94
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6406.00
    ACD/KOC (pH 7.4): 18029.13
    Polar Surface Area: 59 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 284.6±7.0 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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.004738
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.142E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1766
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8872  (months      )
   Biowin4 (Primary Survey Model) :   2.8391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3713
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7444
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8535 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  2.915E+005
      Log Koc:  5.465 

 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 = 3.622 (BCF = 4190)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.601E+006  hours   (1.5E+005 days)
    Half-Life from Model Lake : 3.928E+007  hours   (1.637E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0165          1.23         1000       
   Water     4.65            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  48.9            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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