ChemSpider 2D Image | N-[5-(Bromoacetyl)-2-hydroxyphenyl]methanesulfonamide | C9H10BrNO4S

N-[5-(Bromoacetyl)-2-hydroxyphenyl]methanesulfonamide

  • Molecular FormulaC9H10BrNO4S
  • Average mass308.149 Da
  • Monoisotopic mass306.951385 Da
  • ChemSpider ID13936100

More details:

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

14347-24-1 [RN]
Methanesulfonamide, N-[5-(2-bromoacetyl)-2-hydroxyphenyl]- [ACD/Index Name]
N-[5-(2-Bromo-acetyl)-2-hydroxy-phenyl]-methanesulfonamide
N-[5-(2-Bromoacétyl)-2-hydroxyphényl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[5-(Bromacetyl)-2-hydroxyphenyl]methansulfonamid [German] [ACD/IUPAC Name]
N-[5-(Bromoacetyl)-2-hydroxyphenyl]methanesulfonamide [ACD/IUPAC Name]
[14347-24-1] [RN]
Methanesulfonamide [ACD/Index Name] [ACD/IUPAC Name]
Methanesulfonamide,N-[5-(2-bromoacetyl)-2-hydroxyphenyl]-
MFCD06796626
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 465.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 235.1±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 62.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.64
    ACD/KOC (pH 5.5): 102.45
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.21
    Polar Surface Area: 92 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 173.1±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  9914
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5243e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.726E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -11.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6773
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1486
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5441
 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):  6.77E-005 Pa (5.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1706 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.54
      Log Koc:  1.597 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.03E+010  hours   (1.679E+009 days)
    Half-Life from Model Lake : 4.397E+011  hours   (1.832E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.06e-006       5.02         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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