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Search term: MF = 'C_{14}H_{13}Cl_{2}NO_{2}S'
ChemSpider 2D Image | 2,5-Dichloro-N-(4-ethylphenyl)benzenesulfonamide | C14H13Cl2NO2S

2,5-Dichloro-N-(4-ethylphenyl)benzenesulfonamide

  • Molecular FormulaC14H13Cl2NO2S
  • Average mass330.229 Da
  • Monoisotopic mass329.004395 Da
  • ChemSpider ID671603

More details:

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

2,5-Dichlor-N-(4-ethylphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Dichloro-N-(4-ethylphenyl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Dichloro-N-(4-éthylphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-dichloro-N-(4-ethylphenyl)- [ACD/Index Name]
[(2,5-dichlorophenyl)sulfonyl](4-ethylphenyl)amine
2,5-Dichloro-N-(4-ethyl-phenyl)-benzenesulfonamide
326898-72-0 [RN]
AC1LGAUH
AGN-PC-0JW4ZT
AKOS001604039
More...

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

AN-652/11188202 [DBID]
ZINC00246549 [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: 460.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.5±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 82.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1874.99
    ACD/KOC (pH 5.5): 7656.40
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1507.51
    ACD/KOC (pH 7.4): 6155.81
    Polar Surface Area: 55 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 235.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  0.4735
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.716E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2802
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9814  (months      )
   Biowin4 (Primary Survey Model) :   2.9721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2557
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8378
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.00293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1578 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9019
      Log Koc:  3.955 

 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 = 3.119 (BCF = 1315)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5691  hours   (237.1 days)
    Half-Life from Model Lake : 6.224E+004  hours   (2593 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.72  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       0.0827          4.83         1000       
   Water     8.71            1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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