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Search term: MF = 'C_{13}H_{12}BrNO_{3}S'
ChemSpider 2D Image | N-(3-Bromo-4-hydroxyphenyl)-4-methylbenzenesulfonamide | C13H12BrNO3S

N-(3-Bromo-4-hydroxyphenyl)-4-methylbenzenesulfonamide

  • Molecular FormulaC13H12BrNO3S
  • Average mass342.208 Da
  • Monoisotopic mass340.972107 Da
  • ChemSpider ID659399

More details:

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

Benzenesulfonamide, N-(3-bromo-4-hydroxyphenyl)-4-methyl- [ACD/Index Name]
N-(3-Brom-4-hydroxyphenyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(3-Bromo-4-hydroxyphenyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(3-Bromo-4-hydroxy-phenyl)-4-methyl-benzenesulfonamide
N-(3-Bromo-4-hydroxyphényl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
(3-bromo-4-hydroxyphenyl)[(4-methylphenyl)sulfonyl]amine
PKODMDBLGBUNJJ-UHFFFAOYSA-N

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

BAS 00459700 [DBID]
EU-0015005 [DBID]
ZINC00207166 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 454.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 228.4±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.39
ACD/KOC (pH 5.5): 1653.11
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 162.58
ACD/KOC (pH 7.4): 1219.47
Polar Surface Area: 75 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 209.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  22.59
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.731E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6448
   Biowin2 (Non-Linear Model)     :   0.1148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0241
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1230
 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):  9.79E-006 Pa (7.34E-008 mm Hg)
  Log Koa (Koawin est  ): 12.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  2.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8510 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (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 = 2.064 (BCF = 115.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+008  hours   (4.218E+006 days)
    Half-Life from Model Lake : 1.104E+009  hours   (4.601E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00128         12.9         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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