ChemSpider 2D Image | 4-tert-Butyl-N-pyridin-2-ylmethyl-benzenesulfonamide | C16H20N2O2S

4-tert-Butyl-N-pyridin-2-ylmethyl-benzenesulfonamide

  • Molecular FormulaC16H20N2O2S
  • Average mass304.407 Da
  • Monoisotopic mass304.124542 Da
  • ChemSpider ID742730

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

4-(2-Methyl-2-propanyl)-N-(2-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(2-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(2-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-tert-Butyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
4-tert-Butyl-N-pyridin-2-ylmethyl-benzenesulfonamide
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(2-pyridinylmethyl)- [ACD/Index Name]
{[4-(tert-butyl)phenyl]sulfonyl}(2-pyridylmethyl)amine
4-(tert-butyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
4-tert-butyl-N-(2-pyridinylmethyl)benzenesulfonamide
667891-82-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41670529 [DBID]
BAS 05912682 [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: 445.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.3±31.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 84.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.27
    ACD/KOC (pH 5.5): 1013.29
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.82
    ACD/KOC (pH 7.4): 1036.24
    Polar Surface Area: 67 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 260.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  375.9
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.434E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -7.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2641
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1002  (months      )
   Biowin4 (Primary Survey Model) :   3.2364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1481
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1334
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0258 E-12 cm3/molecule-sec
      Half-Life =     0.970 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.368E+004
      Log Koc:  4.804 

 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 = 1.814 (BCF = 65.17)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.038E+006  hours   (1.682E+005 days)
    Half-Life from Model Lake : 4.405E+007  hours   (1.835E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00194         23.3         1000       
   Water     9.74            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.47            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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