ChemSpider 2D Image | 4-Ethoxy-5-isopropyl-2-methyl-N-(2-pyridinylmethyl)benzenesulfonamide | C18H24N2O3S

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

  • Molecular FormulaC18H24N2O3S
  • Average mass348.460 Da
  • Monoisotopic mass348.150757 Da
  • ChemSpider ID2258749

More details:

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

4-Ethoxy-5-isopropyl-2-methyl-N-(2-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-5-isopropyl-2-méthyl-N-(2-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-5-isopropyl-2-methyl-N-(2-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Ethoxy-5-isopropyl-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
4-Ethoxy-5-isopropyl-2-methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
Benzenesulfonamide, 4-ethoxy-2-methyl-5-(1-methylethyl)-N-(2-pyridinylmethyl)- [ACD/Index Name]
{[4-ethoxy-2-methyl-5-(methylethyl)phenyl]sulfonyl}(2-pyridylmethyl)amine
4-ethoxy-2-methyl-5-(propan-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
838880-11-8 [RN]

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

A4126/0175925 [DBID]
BAS 11404149 [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: 510.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 184.78
ACD/KOC (pH 5.5): 1447.58
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.42
ACD/KOC (pH 7.4): 1483.92
Polar Surface Area: 77 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 300.8±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  55.52
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -9.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.4563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0071  (months      )
   Biowin4 (Primary Survey Model) :   3.2663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0868
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4094
 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):  2.59E-005 Pa (1.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  3.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.807 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6326 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.766E+004
      Log Koc:  4.990 

 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 = 2.327 (BCF = 212.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.624E+007  hours   (2.76E+006 days)
    Half-Life from Model Lake : 7.226E+008  hours   (3.011E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.000537        7.87         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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