ChemSpider 2D Image | N~2~-(2,5-Dimethoxyphenyl)-N~2~-(methylsulfonyl)-N-[2-(4-morpholinylcarbonyl)phenyl]glycinamide | C22H27N3O7S

N2-(2,5-Dimethoxyphenyl)-N2-(methylsulfonyl)-N-[2-(4-morpholinylcarbonyl)phenyl]glycinamide

  • Molecular FormulaC22H27N3O7S
  • Average mass477.531 Da
  • Monoisotopic mass477.156982 Da
  • ChemSpider ID12806106

More details:

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

Acetamide, 2-[(2,5-dimethoxyphenyl)(methylsulfonyl)amino]-N-[2-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
N2-(2,5-Dimethoxyphenyl)-N2-(methylsulfonyl)-N-[2-(4-morpholinylcarbonyl)phenyl]glycinamid [German] [ACD/IUPAC Name]
N2-(2,5-Dimethoxyphenyl)-N2-(methylsulfonyl)-N-[2-(4-morpholinylcarbonyl)phenyl]glycinamide [ACD/IUPAC Name]
N2-(2,5-Diméthoxyphényl)-N2-(méthylsulfonyl)-N-[2-(4-morpholinylcarbonyl)phényl]glycinamide [French] [ACD/IUPAC Name]
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
2-[(2,5-Dimethoxy-phenyl)-methanesulfonyl-amino]-N-[2-(morpholine-4-carbonyl)-phenyl]-acetamide
874588-86-0 [RN]
N2-(2,5-dimethoxyphenyl)-N2-(methylsulfonyl)-N-[2-(morpholin-4-ylcarbonyl)phenyl]glycinamide

    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: 1.610
    Molar Refractivity: 121.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.56
    ACD/KOC (pH 5.5): 86.42
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.56
    ACD/KOC (pH 7.4): 86.42
    Polar Surface Area: 123 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 350.1±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-016  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  107.5
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.530E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -15.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.9357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9105  (months      )
   Biowin4 (Primary Survey Model) :   3.7141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5617
 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):  8.39E-011 Pa (6.29E-013 mm Hg)
  Log Koa (Koawin est  ): 17.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+004 
       Octanol/air (Koa) model:  2.69E+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 = 194.8262 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 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    :  240.5
      Log Koc:  2.381 

 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 = 0.172 (BCF = 1.486)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.251E+014  hours   (1.771E+013 days)
    Half-Life from Model Lake : 4.637E+015  hours   (1.932E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.65e-005       1.32         1000       
   Water     41.5            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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