ChemSpider 2D Image | 4-butoxy-N-pyridin-3-ylbenzenesulfonamide | C15H18N2O3S

4-butoxy-N-pyridin-3-ylbenzenesulfonamide

  • Molecular FormulaC15H18N2O3S
  • Average mass306.380 Da
  • Monoisotopic mass306.103821 Da
  • ChemSpider ID2490719

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

4-Butoxy-N-(3-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Butoxy-N-(3-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Butoxy-N-(3-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Butoxy-N-(pyridin-3-yl)benzenesulfonamide
4-butoxy-N-pyridin-3-ylbenzenesulfonamide
Benzenesulfonamide, 4-butoxy-N-3-pyridinyl- [ACD/Index Name]
[(4-butoxyphenyl)sulfonyl]-3-pyridylamine
459175-17-8 [RN]
4-butoxy-N-(3-pyridyl)benzenesulfonamide
4-butoxy-N-(pyridin-3-yl)benzene-1-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0077287 [DBID]
MLS000089992 [DBID]
SMR000024610 [DBID]
ZINC02501812 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 468.3±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 237.0±30.4 °C
    Index of Refraction: 1.583
    Molar Refractivity: 82.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 84.06
    ACD/KOC (pH 5.5): 804.21
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 51.23
    ACD/KOC (pH 7.4): 490.09
    Polar Surface Area: 77 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 245.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-008  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  31.02
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -8.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5724
 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):  0.000127 Pa (9.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0369 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4806
      Log Koc:  3.682 

 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 = 1.608 (BCF = 40.58)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+007  hours   (1.012E+006 days)
    Half-Life from Model Lake : 2.649E+008  hours   (1.104E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000695        10.3         1000       
   Water     12.9            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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