ChemSpider 2D Image | 3-Chloro-p-toluenesulfonamide | C7H8ClNO2S

3-Chloro-p-toluenesulfonamide

  • Molecular FormulaC7H8ClNO2S
  • Average mass205.662 Da
  • Monoisotopic mass204.996429 Da
  • ChemSpider ID225255

More details:

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

3-Chlor-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
3-Chloro-4-methylbenzenesulfonamide [ACD/IUPAC Name]
3-Chloro-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
3-Chloro-p-toluenesulfonamide
51896-27-6 [RN]
Benzenesulfonamide, 3-chloro-4-methyl- [ACD/Index Name]
[51896-27-6] [RN]
3-chloro-4-methylbenzene-1-sulfonamide
3-Chloro-4-methylbenzenesulphonamide
5465-73-6 [RN]
More...

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

MFCD00025381 [DBID]
NSC84181 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H32513
      36/37/38 Alfa Aesar H32513
      H315-H319-H335 Alfa Aesar H32513
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H32513
      Warning Alfa Aesar H32513
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H32513

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 361.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.5±30.7 °C
Index of Refraction: 1.578
Molar Refractivity: 48.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 170.23
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.16
ACD/KOC (pH 7.4): 169.75
Polar Surface Area: 69 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 146.6±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000415 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):  1896
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  778.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.364E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -4.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5219
   Biowin2 (Non-Linear Model)     :   0.2059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1726
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  0.0553 Pa (0.000415 mm Hg)
  Log Koa (Koawin est  ): 6.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-005 
       Octanol/air (Koa) model:  6.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  5.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4955 E-12 cm3/molecule-sec
      Half-Life =    21.587 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.1
      Log Koc:  2.600 

 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 = 0.503 (BCF = 3.183)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2435  hours   (101.5 days)
    Half-Life from Model Lake : 2.669E+004  hours   (1112 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            518          1000       
   Water     35.6            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0933          8.1e+003     0          
     Persistence Time: 901 hr

Click to predict properties on the Chemicalize site


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