ChemSpider 2D Image | N-(5-Chloro-2-methylphenyl)benzenesulfonamide | C13H12ClNO2S

N-(5-Chloro-2-methylphenyl)benzenesulfonamide

  • Molecular FormulaC13H12ClNO2S
  • Average mass281.758 Da
  • Monoisotopic mass281.027740 Da
  • ChemSpider ID215858

More details:

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

6630-71-3 [RN]
Benzenesulfonamide, N-(5-chloro-2-methylphenyl)- [ACD/Index Name]
MFCD00085403 [MDL number]
N-(5-Chlor-2-methylphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methylphenyl)benzenesulfonamide [ACD/IUPAC Name]
N-(5-CHLORO-2-METHYLPHENYL)-BENZENESULFONAMIDE
N-(5-Chloro-2-méthylphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
(5-chloro-2-methylphenyl)(phenylsulfonyl)amine
5-Chloro-2-tolylbenzenesulfonamide
71501-54-7 [RN]
More...

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

AN-652/13304275 [DBID]
NSC59991 [DBID]
ZINC00362570 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H55357
      36/37/38 Alfa Aesar H55357
      H315-H319-H335 Alfa Aesar H55357
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H55357
      Warning Alfa Aesar H55357

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

Density: 1.4±0.1 g/cm3
Boiling Point: 413.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.6±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 73.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.07
ACD/KOC (pH 5.5): 2923.44
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 330.47
ACD/KOC (pH 7.4): 1975.39
Polar Surface Area: 55 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 206.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-007  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  8.493
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -5.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6137
   Biowin2 (Non-Linear Model)     :   0.3472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0127
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4832
 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):  0.000845 Pa (6.34E-006 mm Hg)
  Log Koa (Koawin est  ): 8.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.000207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.0163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3386 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2882
      Log Koc:  3.460 

 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 = 2.244 (BCF = 175.6)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5147  hours   (214.5 days)
    Half-Life from Model Lake : 5.629E+004  hours   (2345 days)

 Removal In Wastewater Treatment:
    Total removal:              22.58  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.224           6.88         1000       
   Water     16.3            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  2.51            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement