ChemSpider 2D Image | N-(4-Bromo-2-methylphenyl)methanesulfonamide | C8H10BrNO2S

N-(4-Bromo-2-methylphenyl)methanesulfonamide

  • Molecular FormulaC8H10BrNO2S
  • Average mass264.139 Da
  • Monoisotopic mass262.961548 Da
  • ChemSpider ID582367

More details:

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

Methanesulfonamide, N-(4-bromo-2-methylphenyl)- [ACD/Index Name]
N-(4-Brom-2-methylphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2-methylphenyl)methanesulfonamide [ACD/IUPAC Name]
N-(4-Bromo-2-methyl-phenyl)-methanesulfonamide
N-(4-Bromo-2-méthylphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
(4-bromo-2-methylphenyl)(methylsulfonyl)amine
330468-71-8 [RN]
AC1LDLO0
AC1Q2G5E
AGN-PC-0JUOQJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/11635608 [DBID]
BAS 00627828 [DBID]
ZINC00029684 [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: 339.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 159.3±30.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 56.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.73
    ACD/KOC (pH 5.5): 440.50
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 26.52
    ACD/KOC (pH 7.4): 336.35
    Polar Surface Area: 55 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 162.4±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000181 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):  112.9
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1408.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5661
   Biowin2 (Non-Linear Model)     :   0.1367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1596
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0984
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 7.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  4.99E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.000399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1847 E-12 cm3/molecule-sec
      Half-Life =     0.661 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.7
      Log Koc:  2.075 

 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 = 1.322 (BCF = 20.97)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1857  hours   (77.36 days)
    Half-Life from Model Lake : 2.039E+004  hours   (849.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.55  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.563           15.9         1000       
   Water     21.1            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.221           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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