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ChemSpider 2D Image | TCMDC-123819 | C6H6BrNO2S

TCMDC-123819

  • Molecular FormulaC6H6BrNO2S
  • Average mass236.086 Da
  • Monoisotopic mass234.930252 Da
  • ChemSpider ID2016509

More details:

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

3-Brombenzolsulfonamid [German] [ACD/IUPAC Name]
3-Bromobenzene-1-Sulfonamide
3-Bromobenzenesulfonamide [ACD/IUPAC Name]
3-Bromobenzènesulfonamide [French] [ACD/IUPAC Name]
3-Bromobenzenesulphonamide
89599-01-9 [RN]
Benzenesulfonamide, 3-bromo- [ACD/Index Name]
TCMDC-123819
[89599-01-9] [RN]
101199-38-6 [RN]
More...

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

MFCD00084903 [DBID]
563609_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00167212 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25681
      36/37/38 Alfa Aesar B25681
      H315-H319-H335 Alfa Aesar B25681
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25681
      Warning Alfa Aesar B25681
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25681

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

Density: 1.8±0.1 g/cm3
Boiling Point: 375.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 181.1±28.4 °C
Index of Refraction: 1.614
Molar Refractivity: 46.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.21
ACD/KOC (pH 5.5): 113.36
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.19
ACD/KOC (pH 7.4): 112.94
Polar Surface Area: 69 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 134.6±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) =  1.26
    Log Kow (Exper. database match) =  1.35
       Exper. Ref:  Carotti,A et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000405 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):  1984
       log Kow used: 1.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2500.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.580E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (exp database)
  Log Kaw used:  -5.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5248
   Biowin2 (Non-Linear Model)     :   0.1170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.054 Pa (0.000405 mm Hg)
  Log Koa (Koawin est  ): 6.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-005 
       Octanol/air (Koa) model:  8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.002 
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  6.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2624 E-12 cm3/molecule-sec
      Half-Life =    40.759 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.8
      Log Koc:  2.382 

 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 = 0.340 (BCF = 2.185)
       log Kow used: 1.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5356  hours   (223.2 days)
    Half-Life from Model Lake : 5.856E+004  hours   (2440 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.5             978          1000       
   Water     38.1            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 937 hr

Click to predict properties on the Chemicalize site


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