ChemSpider 2D Image | 4-Ethoxy-5-isopropyl-2-methyl-N-(2-pyridinyl)benzenesulfonamide | C17H22N2O3S

4-Ethoxy-5-isopropyl-2-methyl-N-(2-pyridinyl)benzenesulfonamide

  • Molecular FormulaC17H22N2O3S
  • Average mass334.433 Da
  • Monoisotopic mass334.135101 Da
  • ChemSpider ID2258606

More details:

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

4-Ethoxy-5-isopropyl-2-methyl-N-(2-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-5-isopropyl-2-méthyl-N-(2-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-5-isopropyl-2-methyl-N-(2-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Ethoxy-5-isopropyl-2-methyl-N-(pyridin-2-yl)benzenesulfonamide
4-Ethoxy-5-isopropyl-2-methyl-N-pyridin-2-yl-benzenesulfonamide
Benzenesulfonamide, 4-ethoxy-2-methyl-5-(1-methylethyl)-N-2-pyridinyl- [ACD/Index Name]
{[4-ethoxy-2-methyl-5-(methylethyl)phenyl]sulfonyl}-2-pyridylamine
4-ethoxy-2-methyl-5-(propan-2-yl)-N-(pyridin-2-yl)benzenesulfonamide
4-ethoxy-2-methyl-5-propan-2-yl-N-pyridin-2-ylbenzenesulfonamide
4-ethoxy-5-isopropyl-2-methyl-N-2-pyridinylbenzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4127/0175964 [DBID]
BAS 11404056 [DBID]
ZINC04411685 [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: 497.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.4±31.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 91.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 480.06
    ACD/KOC (pH 5.5): 2870.57
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 172.46
    ACD/KOC (pH 7.4): 1031.24
    Polar Surface Area: 77 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 278.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-009  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  2.841
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.5060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0381  (months      )
   Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0106
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4167
 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):  5.03E-005 Pa (3.77E-007 mm Hg)
  Log Koa (Koawin est  ): 12.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0597 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1217 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.178E+004
      Log Koc:  4.071 

 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 = 2.395 (BCF = 248.1)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+007  hours   (8.68E+005 days)
    Half-Life from Model Lake : 2.272E+008  hours   (9.469E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000952        8.25         1000       
   Water     8.49            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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