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Search term: MF = 'C_{8}H_{10}BrNO_{3}S'
ChemSpider 2D Image | 4-Bromo-N-(2-hydroxyethyl)benzenesulfonamide | C8H10BrNO3S

4-Bromo-N-(2-hydroxyethyl)benzenesulfonamide

  • Molecular FormulaC8H10BrNO3S
  • Average mass280.139 Da
  • Monoisotopic mass278.956482 Da
  • ChemSpider ID403553

More details:

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

4-Brom-N-(2-hydroxyethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-(2-hydroxyethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-(2-hydroxyéthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-N-(2-hydroxyethyl)- [ACD/Index Name]
MFCD03470703 [MDL number]
[59724-43-5] [RN]
4-Bromo-N-(2-hydroxyethyl)benzene-1-sulfonamide
4-BROMO-N-(2-HYDROXYETHYL)BENZENESULPHONAMIDE
59724-43-5 [RN]
98%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS018788 [DBID]
AIDS-018788 [DBID]
CCRIS 4693 [DBID]
ZINC04369066 [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: 413.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 203.9±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 57.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.50
    ACD/KOC (pH 5.5): 147.16
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.49
    ACD/KOC (pH 7.4): 146.99
    Polar Surface Area: 75 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 170.2±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-008  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  3642
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6626
   Biowin2 (Non-Linear Model)     :   0.1781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3384
   Biowin6 (MITI Non-Linear Model):   0.1524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6391
 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):  5.63E-005 Pa (4.22E-007 mm Hg)
  Log Koa (Koawin est  ): 9.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.00189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1073 E-12 cm3/molecule-sec
      Half-Life =     0.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.97
      Log Koc:  1.568 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.475E+007  hours   (2.281E+006 days)
    Half-Life from Model Lake : 5.972E+008  hours   (2.488E+007 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       0.000781        17           1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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