ChemSpider 2D Image | 2-{[N-(4-Ethoxyphenyl)-N-(methylsulfonyl)alanyl]amino}-N-(2-methoxyethyl)benzamide | C22H29N3O6S

2-{[N-(4-Ethoxyphenyl)-N-(methylsulfonyl)alanyl]amino}-N-(2-methoxyethyl)benzamide

  • Molecular FormulaC22H29N3O6S
  • Average mass463.547 Da
  • Monoisotopic mass463.177704 Da
  • ChemSpider ID2227051

More details:






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

2-{[N-(4-Ethoxyphenyl)-N-(methylsulfonyl)alanyl]amino}-N-(2-methoxyethyl)benzamid [German] [ACD/IUPAC Name]
2-{[N-(4-Ethoxyphenyl)-N-(methylsulfonyl)alanyl]amino}-N-(2-methoxyethyl)benzamide [ACD/IUPAC Name]
2-{[N-(4-Éthoxyphényl)-N-(méthylsulfonyl)alanyl]amino}-N-(2-méthoxyéthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-[(4-ethoxyphenyl)(methylsulfonyl)amino]-1-oxopropyl]amino]-N-(2-methoxyethyl)- [ACD/Index Name]
2-{2-[(4-Ethoxy-phenyl)-methanesulfonyl-amino]-propionylamino}-N-(2-methoxy-ethyl)-benzamide
2-{2-[N-(4-ETHOXYPHENYL)METHANESULFONAMIDO]PROPANAMIDO}-N-(2-METHOXYETHYL)BENZAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.39
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.39
Polar Surface Area: 122 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 363.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-016  (Modified Grain method)
    Subcooled liquid VP: 3.14E-013 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):  8.151
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -14.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7317
   Biowin2 (Non-Linear Model)     :   0.6520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9996  (months      )
   Biowin4 (Primary Survey Model) :   3.6572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0520
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5485
 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):  4.19E-011 Pa (3.14E-013 mm Hg)
  Log Koa (Koawin est  ): 16.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+004 
       Octanol/air (Koa) model:  2.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6044 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  712.8
      Log Koc:  2.853 

 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 = 1.262 (BCF = 18.29)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+013  hours   (5.678E+011 days)
    Half-Life from Model Lake : 1.487E+014  hours   (6.194E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00327         3.64         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.134           1.3e+004     0          
     Persistence Time: 2.36e+003 hr




                    

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