ChemSpider 2D Image | 4-(Bromomethyl)-N-methylbenzenesulfonamide | C8H10BrNO2S

4-(Bromomethyl)-N-methylbenzenesulfonamide

  • Molecular FormulaC8H10BrNO2S
  • Average mass264.139 Da
  • Monoisotopic mass262.961548 Da
  • ChemSpider ID8191218

More details:

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

148459-00-1 [RN]
4-(Brommethyl)-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-(Bromomethyl)-N-methylbenzenesulfonamide [ACD/IUPAC Name]
4-(Bromométhyl)-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(bromomethyl)-N-methyl- [ACD/Index Name]
{[4-(bromomethyl)phenyl]sulfonyl}methylamine
3446-91-1 [RN]
4-(Bromomethyl)-N-methylbenzene-1-sulfonamide
4-Bromomethyl-N-methylbenzenesulfonamide
4-Bromomethyl-N-methyl-benzenesulfonamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 358.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.4±28.4 °C
    Index of Refraction: 1.577
    Molar Refractivity: 56.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.33
    ACD/KOC (pH 5.5): 289.92
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.33
    ACD/KOC (pH 7.4): 289.88
    Polar Surface Area: 55 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 169.5±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  660.8
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.311E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5756
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0007
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7265
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 7.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  2.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.000219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9563 E-12 cm3/molecule-sec
      Half-Life =     5.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  694.3
      Log Koc:  2.842 

 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 = 0.630 (BCF = 4.264)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8066  hours   (336.1 days)
    Half-Life from Model Lake : 8.812E+004  hours   (3672 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.912           131          1000       
   Water     30.8            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0909          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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