ChemSpider 2D Image | 2-{[2-Methyl-5-(4-morpholinylsulfonyl)phenyl]amino}-2-oxoethyl N-benzoylglycinate | C22H25N3O7S

2-{[2-Methyl-5-(4-morpholinylsulfonyl)phenyl]amino}-2-oxoethyl N-benzoylglycinate

  • Molecular FormulaC22H25N3O7S
  • Average mass475.515 Da
  • Monoisotopic mass475.141327 Da
  • ChemSpider ID2739088

More details:

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

2-{[2-Methyl-5-(4-morpholinylsulfonyl)phenyl]amino}-2-oxoethyl N-benzoylglycinate [ACD/IUPAC Name]
2-{[2-Methyl-5-(4-morpholinylsulfonyl)phenyl]amino}-2-oxoethyl-N-benzoylglycinat [German] [ACD/IUPAC Name]
Glycine, N-benzoyl-, 2-[[2-methyl-5-(4-morpholinylsulfonyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
N-Benzoylglycinate de 2-{[2-méthyl-5-(4-morpholinylsulfonyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-benzamidoacetic acid [2-keto-2-(2-methyl-5-morpholinosulfonyl-anilino)ethyl] ester

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

MLS000394703 [DBID]
SMR000242801 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.15
ACD/KOC (pH 5.5): 142.29
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.15
ACD/KOC (pH 7.4): 142.29
Polar Surface Area: 139 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 346.4±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-017  (Modified Grain method)
    Subcooled liquid VP: 3.7E-014 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):  188
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2231.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.290E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -16.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9510
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1186  (months      )
   Biowin4 (Primary Survey Model) :   3.7281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1809
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7302
 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):  4.93E-012 Pa (3.7E-014 mm Hg)
  Log Koa (Koawin est  ): 17.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+005 
       Octanol/air (Koa) model:  7.01E+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 =  87.7945 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 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    :  236.5
      Log Koc:  2.374 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.148E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.584  days   
  Kb Half-Life at pH 7:     155.841  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+015  hours   (8.58E+013 days)
    Half-Life from Model Lake : 2.246E+016  hours   (9.36E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00041         2.92         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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