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Search term: OBAKIMAYCCZFDH-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 4-Bromo-N-{2-[(2-furylmethyl)sulfanyl]ethyl}benzenesulfonamide | C13H14BrNO3S2

4-Bromo-N-{2-[(2-furylmethyl)sulfanyl]ethyl}benzenesulfonamide

  • Molecular FormulaC13H14BrNO3S2
  • Average mass376.289 Da
  • Monoisotopic mass374.959839 Da
  • ChemSpider ID1520886

More details:






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

4-Brom-N-{2-[(2-furylmethyl)sulfanyl]ethyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-{2-[(2-furylmethyl)sulfanyl]ethyl}benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-{2-[(2-furylméthyl)sulfanyl]éthyl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-N-[2-[(2-furanylmethyl)thio]ethyl]- [ACD/Index Name]
432503-51-0 [RN]
4-BROMO-N-(2-{[(FURAN-2-YL)METHYL]SULFANYL}ETHYL)BENZENE-1-SULFONAMIDE
4-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
4-Bromo-N-[2-(furan-2-ylmethylsulfanyl)-ethyl]-benzenesulfonamide
4-bromo-N-{2-[(2-furylmethyl)thio]ethyl}benzenesulfonamide
4-bromo-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}benzenesulfonamide
More...

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

ZINC02409356 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 486.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.12
ACD/KOC (pH 5.5): 2138.05
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 314.79
ACD/KOC (pH 7.4): 2135.77
Polar Surface Area: 93 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 246.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  5.552
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.697E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2316  (months      )
   Biowin4 (Primary Survey Model) :   3.1513  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1399
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2127
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.0342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5288 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.917E+004
      Log Koc:  4.692 

 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 = 1.904 (BCF = 80.11)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.698E+006  hours   (1.124E+005 days)
    Half-Life from Model Lake : 2.943E+007  hours   (1.226E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00671         1.98         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.64            1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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