ChemSpider 2D Image | 4-Bromo-N-[2-(2-thienyl)ethyl]benzenesulfonamide | C12H12BrNO2S2

4-Bromo-N-[2-(2-thienyl)ethyl]benzenesulfonamide

  • Molecular FormulaC12H12BrNO2S2
  • Average mass346.263 Da
  • Monoisotopic mass344.949280 Da
  • ChemSpider ID4465643

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

4-Brom-N-[2-(2-thienyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-(2-thiophen-2-yl-ethyl)-benzenesulfonamide
4-Bromo-N-[2-(2-thienyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-[2-(2-thiényl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-N-[2-(2-thienyl)ethyl]- [ACD/Index Name]
[(4-bromophenyl)sulfonyl](2-(2-thienyl)ethyl)amine
321711-63-1 [RN]
4-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
4-bromo-N-[2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
4-bromo-N-[2-(thiophen-2-yl)ethyl]benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4079/0173833 [DBID]
BAS 14051013 [DBID]
ZINC04783786 [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: 464.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.9±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 79.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 418.44
    ACD/KOC (pH 5.5): 2619.22
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 418.20
    ACD/KOC (pH 7.4): 2617.66
    Polar Surface Area: 83 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 222.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  4.132
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -6.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5270
   Biowin2 (Non-Linear Model)     :   0.0470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2231  (months      )
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1000
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0723
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 9.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7759 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.445E+004
      Log Koc:  4.160 

 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 = 2.184 (BCF = 152.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.067E+004  hours   (2111 days)
    Half-Life from Model Lake :  5.53E+005  hours   (2.304E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0853          7.18         1000       
   Water     11.1            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  1.79            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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