ChemSpider 2D Image | 5-Bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid | C13H9BrClNO4S

5-Bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid

  • Molecular FormulaC13H9BrClNO4S
  • Average mass390.637 Da
  • Monoisotopic mass388.912415 Da
  • ChemSpider ID912074

More details:






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

5-Brom-2-{[(4-chlorphenyl)sulfonyl]amino}benzoesäure [German] [ACD/IUPAC Name]
5-Bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 5-bromo-2-{[(4-chlorophényl)sulfonyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-[[(4-chlorophenyl)sulfonyl]amino]- [ACD/Index Name]
107143-69-1 [RN]
5-BROMO-2-([(4-CHLOROPHENYL)SULFONYL]AMINO)BENZOIC ACID
5-bromo-2-(4-chlorobenzenesulfonamido)benzoic acid
5-Bromo-2-(4-chloro-benzenesulfonylamino)-benzoic acid
5-bromo-2-(4-chlorophenylsulfonamido)benzoic acid
5-bromo-2-[(4-chlorobenzene)sulfonamido]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00347593 [DBID]
CBDivE_004908 [DBID]
EU-0033636 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 530.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 274.7±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 82.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 6.50
ACD/KOC (pH 5.5): 27.72
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.87
Polar Surface Area: 92 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 219.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  2.396
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.776E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4457
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0812  (months      )
   Biowin4 (Primary Survey Model) :   2.9730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1574
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0314
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 13.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  22.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3404 E-12 cm3/molecule-sec
      Half-Life =     2.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.4
      Log Koc:  2.402 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.385E+008  hours   (3.494E+007 days)
    Half-Life from Model Lake : 9.148E+009  hours   (3.812E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000443        48.1         1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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