ChemSpider 2D Image | 4-Chloro-N-{3-[methyl(methylsulfonyl)amino]phenyl}benzenesulfonamide | C14H15ClN2O4S2

4-Chloro-N-{3-[methyl(methylsulfonyl)amino]phenyl}benzenesulfonamide

  • Molecular FormulaC14H15ClN2O4S2
  • Average mass374.863 Da
  • Monoisotopic mass374.016174 Da
  • ChemSpider ID1020060

More details:






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

4-Chlor-N-{3-[methyl(methylsulfonyl)amino]phenyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-{3-[methyl(methylsulfonyl)amino]phenyl}benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-{3-[méthyl(méthylsulfonyl)amino]phényl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-[3-[methyl(methylsulfonyl)amino]phenyl]- [ACD/Index Name]
4-Chloro-N-[3-(methanesulfonyl-methyl-amino)-phenyl]-benzenesulfonamide
4-CHLORO-N-[3-(N-METHYLMETHANESULFONAMIDO)PHENYL]BENZENE-1-SULFONAMIDE
4-CHLORO-N-[3-(N-METHYLMETHANESULFONAMIDO)PHENYL]BENZENESULFONAMIDE
4-chloro-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzenesulfonamide
641607-96-7 [RN]
AC1LNY0Q
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42145486 [DBID]
ZINC00983110 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 539.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.3±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.31
ACD/KOC (pH 5.5): 451.82
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 12.04
ACD/KOC (pH 7.4): 149.85
Polar Surface Area: 100 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 249.5±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  11.55
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.851E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -7.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3867
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1642  (months      )
   Biowin4 (Primary Survey Model) :   3.1416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3303
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4888
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 10.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  0.00822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3256 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3587
      Log Koc:  3.555 

 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 = 1.625 (BCF = 42.14)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+006  hours   (6.174E+004 days)
    Half-Life from Model Lake : 1.617E+007  hours   (6.735E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0326          1.27         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.399           1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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