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Search term: MF = 'C_{8}H_{10}BrNO_{4}S_{2}'
ChemSpider 2D Image | 4-{[(5-Bromo-2-thienyl)sulfonyl]amino}butanoic acid | C8H10BrNO4S2

4-{[(5-Bromo-2-thienyl)sulfonyl]amino}butanoic acid

  • Molecular FormulaC8H10BrNO4S2
  • Average mass328.203 Da
  • Monoisotopic mass326.923462 Da
  • ChemSpider ID1415632

More details:

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

4-{[(5-Brom-2-thienyl)sulfonyl]amino}butansäure [German] [ACD/IUPAC Name]
4-{[(5-Bromo-2-thienyl)sulfonyl]amino}butanoic acid [ACD/IUPAC Name]
Acide 4-{[(5-bromo-2-thiényl)sulfonyl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(5-bromo-2-thienyl)sulfonyl]amino]- [ACD/Index Name]
4-(5-bromothiophene-2-sulfonamido)butanoic acid
4-(5-Bromo-thiophene-2-sulfonylamino)-butyric acid
4-[(5-bromothiophen-2-yl)sulfonylamino]butanoic acid
4-{[(5-bromothiophen-2-yl)sulfonyl]amino}butanoic acid
524036-96-2 [RN]
AC1LY006
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2845/0120061 [DBID]
AO-080/42479600 [DBID]
MLS000052393 [DBID]
SMR000081760 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 512.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 263.4±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 65.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.36
    ACD/KOC (pH 5.5): 22.41
    ACD/LogD (pH 7.4): -1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 120 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 189.8±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  624.1
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4768.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.826E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5536
   Biowin2 (Non-Linear Model)     :   0.0638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.0582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9100
 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):  9.2E-005 Pa (6.9E-007 mm Hg)
  Log Koa (Koawin est  ): 11.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7613 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.81
      Log Koc:  1.791 

 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: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.033E+008  hours   (1.68E+007 days)
    Half-Life from Model Lake :   4.4E+009  hours   (1.833E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       7.12e-005       17.4         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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