ChemSpider 2D Image | 2-Bromo-N-phenethylbenzenesulfonamide | C14H14BrNO2S

2-Bromo-N-phenethylbenzenesulfonamide

  • Molecular FormulaC14H14BrNO2S
  • Average mass340.236 Da
  • Monoisotopic mass338.992859 Da
  • ChemSpider ID2970336

More details:

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

2-Brom-N-(2-phenylethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2-Bromo-N-(2-phenylethyl)benzenesulfonamide [ACD/IUPAC Name]
2-Bromo-N-(2-phényléthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2-Bromo-N-phenethylbenzenesulfonamide
849141-69-1 [RN]
Benzenesulfonamide, 2-bromo-N-(2-phenylethyl)- [ACD/Index Name]
N-Phenethyl 2-bromobenzenesulfonamide
[849141-69-1] [RN]
2-Bromo-N-(2-phenylethyl)benzene-1-sulfonamide
2-Bromo-N-(2-phenylethyl)benzenesulphonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06314719 [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: 468.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.2±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 80.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 604.73
    ACD/KOC (pH 5.5): 3409.12
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 604.61
    ACD/KOC (pH 7.4): 3408.45
    Polar Surface Area: 55 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 233.4±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  3.154
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.622E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -5.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.2452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0656
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0996
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.0936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9403 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.721E+004
      Log Koc:  4.435 

 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 = 2.322 (BCF = 210.1)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.727E+004  hours   (1136 days)
    Half-Life from Model Lake : 2.977E+005  hours   (1.24E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.212           15.2         1000       
   Water     13.4            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  2.69            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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