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Search term: MF = 'C_{14}H_{14}BrNO_{2}S'
ChemSpider 2D Image | 4-Bromo-N-(2,4-dimethylphenyl)benzenesulfonamide | C14H14BrNO2S

4-Bromo-N-(2,4-dimethylphenyl)benzenesulfonamide

  • Molecular FormulaC14H14BrNO2S
  • Average mass340.236 Da
  • Monoisotopic mass338.992859 Da
  • ChemSpider ID260615

More details:

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

4-Brom-N-(2,4-dimethylphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-(2,4-dimethylphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-(2,4-diméthylphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
7454-73-1 [RN]
Benzenesulfonamide, 4-bromo-N-(2,4-dimethylphenyl)- [ACD/Index Name]
4-???bromo-???n-???(2,???4-???dimethylphenyl)benzenesulfonamide
4-bromo-N-(2,4-dimethylphenyl)benzene-1-sulfonamide
4-Bromo-N-(2,4-dimethyl-phenyl)-benzenesulfonamide
AC1L6NXM
AGN-PC-0JPEID
More...

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

AG-205/07445019 [DBID]
NSC164498 [DBID]
ZINC00353678 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H56849
      36/37/38 Alfa Aesar H56849
      H315-H319-H335 Alfa Aesar H56849
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H56849
      Warning Alfa Aesar H56849

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

Density: 1.5±0.1 g/cm3
Boiling Point: 436.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.8±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 80.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 885.41
ACD/KOC (pH 5.5): 4477.72
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 827.17
ACD/KOC (pH 7.4): 4183.18
Polar Surface Area: 55 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 227.3±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.8095
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5846
   Biowin2 (Non-Linear Model)     :   0.0874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1616  (months      )
   Biowin4 (Primary Survey Model) :   3.0663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0072
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 9.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.00221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6377 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4667
      Log Koc:  3.669 

 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 = 2.855 (BCF = 715.9)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9559  hours   (398.3 days)
    Half-Life from Model Lake : 1.044E+005  hours   (4351 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.59  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       0.0781          3.97         1000       
   Water     10.6            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  13.8            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

Click to predict properties on the Chemicalize site


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