ChemSpider 2D Image | N~2~-(2-Ethoxyphenyl)-N~2~-(methylsulfonyl)-N-(4-pyridinylmethyl)glycinamide | C17H21N3O4S

N2-(2-Ethoxyphenyl)-N2-(methylsulfonyl)-N-(4-pyridinylmethyl)glycinamide

  • Molecular FormulaC17H21N3O4S
  • Average mass363.431 Da
  • Monoisotopic mass363.125275 Da
  • ChemSpider ID848193

More details:

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

Acetamide, 2-[(2-ethoxyphenyl)(methylsulfonyl)amino]-N-(4-pyridinylmethyl)- [ACD/Index Name]
N2-(2-Ethoxyphenyl)-N2-(methylsulfonyl)-N-(4-pyridinylmethyl)glycinamid [German] [ACD/IUPAC Name]
N2-(2-Ethoxyphenyl)-N2-(methylsulfonyl)-N-(4-pyridinylmethyl)glycinamide [ACD/IUPAC Name]
N2-(2-Éthoxyphényl)-N2-(méthylsulfonyl)-N-(4-pyridinylméthyl)glycinamide [French] [ACD/IUPAC Name]
N2-(2-ethoxyphenyl)-N2-(methylsulfonyl)-N-(pyridin-4-ylmethyl)glycinamide
2-(2-ethoxy-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
2-[(2-Ethoxy-phenyl)-methanesulfonyl-amino]-N-pyridin-4-ylmethyl-acetamide
2-[2-ethoxy(methylsulfonyl)anilino]-N-(4-pyridinylmethyl)acetamide
2-[N-(2-ETHOXYPHENYL)METHANESULFONAMIDO]-N-(PYRIDIN-4-YLMETHYL)ACETAMIDE
2-[N-(2-ETHOXYPHENYL)METHANESULFONAMIDO]-N-[(PYRIDIN-4-YL)METHYL]ACETAMIDE
More...

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

AN-989/42064354 [DBID]
BAS 02950810 [DBID]
ZINC00622281 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.591
    Molar Refractivity: 95.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.12
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.22
    ACD/KOC (pH 5.5): 55.83
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.11
    ACD/KOC (pH 7.4): 78.21
    Polar Surface Area: 97 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 281.8±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-009 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):  7981
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.554E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7620
   Biowin2 (Non-Linear Model)     :   0.7594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0695  (months      )
   Biowin4 (Primary Survey Model) :   3.5872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0290
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2093
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 14.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  90.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2468 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3790
      Log Koc:  3.579 

 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 = 0.300 (BCF = 1.993)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.456E+011  hours   (3.523E+010 days)
    Half-Life from Model Lake : 9.224E+012  hours   (3.844E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.06e-005       7.28         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement