ChemSpider 2D Image | 4-Bromo-3-methoxy-N-(2-methylphenyl)benzenesulfonamide | C14H14BrNO3S

4-Bromo-3-methoxy-N-(2-methylphenyl)benzenesulfonamide

  • Molecular FormulaC14H14BrNO3S
  • Average mass356.235 Da
  • Monoisotopic mass354.987762 Da
  • ChemSpider ID1057208

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

4-Brom-3-methoxy-N-(2-methylphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-3-methoxy-N-(2-methylphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-3-méthoxy-N-(2-méthylphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-3-methoxy-N-(2-methylphenyl)- [ACD/Index Name]
[(4-bromo-3-methoxyphenyl)sulfonyl](2-methylphenyl)amine
791844-04-7 [RN]
AC1LO7RB
AGN-PC-0K2PP9
AKOS002287457
KNRJMFVGDFMUGT-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43028168 [DBID]
ZINC01070407 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 460.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 82.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 557.98
    ACD/KOC (pH 5.5): 3215.96
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 463.88
    ACD/KOC (pH 7.4): 2673.60
    Polar Surface Area: 64 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 235.0±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 8.45E-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):  1.622
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -6.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6542
   Biowin2 (Non-Linear Model)     :   0.2886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1430  (months      )
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1137
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1053
 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):  0.000113 Pa (8.45E-007 mm Hg)
  Log Koa (Koawin est  ): 10.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.49 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5759 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2094
      Log Koc:  3.321 

 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 = 2.496 (BCF = 313.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+005  hours   (7598 days)
    Half-Life from Model Lake : 1.989E+006  hours   (8.29E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0396          4.7          1000       
   Water     9.82            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  4.24            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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