ChemSpider 2D Image | N-(3,5-Dichloro-4-hydroxyphenyl)-4-methoxybenzenesulfonamide | C13H11Cl2NO4S

N-(3,5-Dichloro-4-hydroxyphenyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC13H11Cl2NO4S
  • Average mass348.202 Da
  • Monoisotopic mass346.978577 Da
  • ChemSpider ID653985

More details:

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

Benzenesulfonamide, N-(3,5-dichloro-4-hydroxyphenyl)-4-methoxy- [ACD/Index Name]
N-(3,5-Dichlor-4-hydroxyphenyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,5-Dichloro-4-hydroxyphenyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(3,5-Dichloro-4-hydroxy-phenyl)-4-methoxy-benzenesulfonamide
N-(3,5-Dichloro-4-hydroxyphényl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
(3,5-dichloro-4-hydroxyphenyl)[(4-methoxyphenyl)sulfonyl]amine
321577-31-5 [RN]
N-(3,5-dichloro-4-hydroxyphenyl)-4-methoxybenzene-1-sulfonamide

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

BAS 00459708 [DBID]
ZINC00193552 [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: 475.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 241.6±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 482.08
    ACD/KOC (pH 5.5): 2847.85
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 81.29
    ACD/KOC (pH 7.4): 480.18
    Polar Surface Area: 84 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 224.9±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-008 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):  23.73
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.506E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4647
   Biowin2 (Non-Linear Model)     :   0.0568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0147  (months      )
   Biowin4 (Primary Survey Model) :   3.1315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0022
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3619
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  25.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0996 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3392
      Log Koc:  3.530 

 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 = 1.612 (BCF = 40.91)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+009  hours   (5.784E+007 days)
    Half-Life from Model Lake : 1.514E+010  hours   (6.31E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.000197        12.8         1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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