ChemSpider 2D Image | 4-Chloro-2,5-dimethyl-N-(2-pyridinylmethyl)benzenesulfonamide | C14H15ClN2O2S

4-Chloro-2,5-dimethyl-N-(2-pyridinylmethyl)benzenesulfonamide

  • Molecular FormulaC14H15ClN2O2S
  • Average mass310.799 Da
  • Monoisotopic mass310.054260 Da
  • ChemSpider ID3605993

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

4-Chlor-2,5-dimethyl-N-(2-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-2,5-dimethyl-N-(2-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-2,5-diméthyl-N-(2-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Chloro-2,5-dimethyl-N-pyridin-2-ylmethyl-benzenesulfonamide
Benzenesulfonamide, 4-chloro-2,5-dimethyl-N-(2-pyridinylmethyl)- [ACD/Index Name]
[(4-chloro-2,5-dimethylphenyl)sulfonyl](2-pyridylmethyl)amine
4-chloro-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
4-chloro-2,5-dimethyl-N-[(pyridin-2-yl)methyl]benzene-1-sulfonamide
879052-60-5 [RN]
AC1N94UD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43371564 [DBID]
ASN 14406972 [DBID]
ZINC04973655 [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: 476.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.7±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 80.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.95
    ACD/KOC (pH 5.5): 940.17
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.00
    ACD/KOC (pH 7.4): 949.87
    Polar Surface Area: 67 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 238.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  482
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.503E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -8.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3719
   Biowin2 (Non-Linear Model)     :   0.0198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9419  (months      )
   Biowin4 (Primary Survey Model) :   3.0782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1633
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2486
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.0836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8161 E-12 cm3/molecule-sec
      Half-Life =     0.989 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.951E+004
      Log Koc:  4.597 

 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 = 1.683 (BCF = 48.18)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+007  hours   (4.865E+005 days)
    Half-Life from Model Lake : 1.274E+008  hours   (5.307E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000825        23.7         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.321           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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