InChI=1/C13H13BrN2O2S/c1-9-2-5-11(8-13(9)14)16-19(17,18)12-6-3-10(15)4-7-12/h2-8,16H,15H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	214346
Empirical Formula:	C₁₃H₁₃BrN₂O₂S
Molecular Weight:	341.2235
Nominal Mass:	340 Da
Average Mass:	341.2235 Da
Monoisotopic Mass:	339.988103 Da

Systematic Name:

4-amino-N-(3-bromo-4-methylphenyl)benzenesulfonamide

SMILES:

Brc2cc(NS(=O)(=O)c1ccc(N)cc1)ccc2C Copy

InChI:

InChI=1/C13H13BrN2O2S/c1-9-2-5-11(8-13(9)14)16-19(17,18)12-6-3-10(15)4-7-12/h2-8,16H,15H2,1H3 Copy

InChIKey:

PLMVARWIHJXECT-UHFFFAOYAJ

Std. InChI:

InChI=1S/C13H13BrN2O2S/c1-9-2-5-11(8-13(9)14)16-19(17,18)12-6-3-10(15)4-7-12/h2-8,16H,15H2,1H3 Copy

Std. InChIKey:

PLMVARWIHJXECT-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.22	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	3
#Freely Rotating Bonds:	3	Polar Surface Area:	49 Å²
Index of Refraction:	1.672	Molar Refractivity:	79.89 cm³
Molar Volume:	213.2 cm³	Polarizability:	31.67 10^-24cm³
Surface Tension:	63.7 dyne/cm	Density:	1.599 g/cm³
Flash Point:	249.6 °C	Enthalpy of Vaporization:	75.53 kJ/mol
Boiling Point:	489.1 °C at 760 mmHg	Vapour Pressure:	1.03E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.87E-007 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):  14.22
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.498 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -8.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2957
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0993  (months      )
   Biowin4 (Primary Survey Model) :   3.0250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1949
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4815
 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):  3.83E-005 Pa (2.87E-007 mm Hg)
  Log Koa (Koawin est  ): 11.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0784 
       Octanol/air (Koa) model:  0.234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.739 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0689 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (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 = 1.727 (BCF = 53.38)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.988E+007  hours   (1.245E+006 days)
    Half-Life from Model Lake : 3.259E+008  hours   (1.358E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.000892        4.58         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.364           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

SimBioSys LASSO

RSC Databases