ChemSpider 2D Image | 4-Bromo-2,5-dimethyl-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide | C13H18BrNO3S

4-Bromo-2,5-dimethyl-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

  • Molecular FormulaC13H18BrNO3S
  • Average mass348.256 Da
  • Monoisotopic mass347.019073 Da
  • ChemSpider ID2390724

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

4-Brom-2,5-dimethyl-N-(tetrahydro-2-furanylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-2,5-dimethyl-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-2,5-diméthyl-N-(tétrahydro-2-furanylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Bromo-2,5-dimethyl-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide
4-Bromo-2,5-dimethyl-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
Benzenesulfonamide, 4-bromo-2,5-dimethyl-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
[(4-bromo-2,5-dimethylphenyl)sulfonyl](oxolan-2-ylmethyl)amine
358665-66-4 [RN]
459175-91-8 [RN]
4-bromo-2,5-dimethyl-N-((tetrahydrofuran-2-yl)methyl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15438311 [DBID]
BAS 02106884 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 462.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.2±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 79.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.66
    ACD/KOC (pH 5.5): 1349.35
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 165.54
    ACD/KOC (pH 7.4): 1348.34
    Polar Surface Area: 64 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 244.5±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-008  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  8.87
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -7.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2334
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1352  (months      )
   Biowin4 (Primary Survey Model) :   3.0450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0647
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6502
 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):  0.000337 Pa (2.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00889 
       Octanol/air (Koa) model:  0.0192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.243 
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  0.606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2169 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1166
      Log Koc:  3.067 

 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 = 1.874 (BCF = 74.8)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+006  hours   (6.656E+004 days)
    Half-Life from Model Lake : 1.743E+007  hours   (7.261E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00461         8.22         1000       
   Water     9.65            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.555           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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