ChemSpider 2D Image | 5-Chloro-2-ethoxy-N-(2-pyridinylmethyl)benzenesulfonamide | C14H15ClN2O3S

5-Chloro-2-ethoxy-N-(2-pyridinylmethyl)benzenesulfonamide

  • Molecular FormulaC14H15ClN2O3S
  • Average mass326.798 Da
  • Monoisotopic mass326.049194 Da
  • ChemSpider ID943024

More details:

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

5-Chlor-2-ethoxy-N-(2-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
5-Chloro-2-ethoxy-N-(2-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
5-Chloro-2-éthoxy-N-(2-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
5-Chloro-2-ethoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
5-Chloro-2-ethoxy-N-pyridin-2-ylmethyl-benzenesulfonamide
Benzenesulfonamide, 5-chloro-2-ethoxy-N-(2-pyridinylmethyl)- [ACD/Index Name]
[(5-chloro-2-ethoxyphenyl)sulfonyl](2-pyridylmethyl)amine
5-chloro-2-ethoxy-N-[(pyridin-2-yl)methyl]benzene-1-sulfonamide
797806-56-5 [RN]
BZLHCVHTKSCLPS-UHFFFAOYSA-N

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

AP-263/12136534 [DBID]
BAS 00804502 [DBID]
ZINC00836082 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 501.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 73.95
    ACD/KOC (pH 5.5): 752.09
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.12
    ACD/KOC (pH 7.4): 743.62
    Polar Surface Area: 77 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 246.4±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  1083
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.082E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3869
   Biowin2 (Non-Linear Model)     :   0.0458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9981  (months      )
   Biowin4 (Primary Survey Model) :   3.2693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0405
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5240
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1213 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.937E+004
      Log Koc:  4.287 

 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 = 1.280 (BCF = 19.07)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.857E+008  hours   (7.737E+006 days)
    Half-Life from Model Lake : 2.026E+009  hours   (8.44E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       8.82e-005       15           1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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