ChemSpider 2D Image | 4-[(Methylsulfonyl)(phenyl)amino]-N-[2-(4-morpholinyl)ethyl]butanamide | C17H27N3O4S

4-[(Methylsulfonyl)(phenyl)amino]-N-[2-(4-morpholinyl)ethyl]butanamide

  • Molecular FormulaC17H27N3O4S
  • Average mass369.479 Da
  • Monoisotopic mass369.172241 Da
  • ChemSpider ID4999454

More details:

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

4-[(Methylsulfonyl)(phenyl)amino]-N-[2-(4-morpholinyl)ethyl]butanamid [German] [ACD/IUPAC Name]
4-[(Methylsulfonyl)(phenyl)amino]-N-[2-(4-morpholinyl)ethyl]butanamide [ACD/IUPAC Name]
4-[(Méthylsulfonyl)(phényl)amino]-N-[2-(4-morpholinyl)éthyl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-[(methylsulfonyl)phenylamino]-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
4-(Methanesulfonyl-phenyl-amino)-N-(2-morpholin-4-yl-ethyl)-butyramide
4-(N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)butanamide
4-[(methylsulfonyl)(phenyl)amino]-N-[2-(morpholin-4-yl)ethyl]butanamide
879034-26-1 [RN]
N-[2-(MORPHOLIN-4-YL)ETHYL]-4-(N-PHENYLMETHANESULFONAMIDO)BUTANAMIDE

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

ASN 14217215 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.562
    Molar Refractivity: 97.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: -0.20
    ACD/LogD (pH 5.5): -0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.72
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.15
    ACD/KOC (pH 7.4): 37.17
    Polar Surface Area: 87 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 301.5±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  1767
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1737e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.154E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -14.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3573
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0870  (months      )
   Biowin4 (Primary Survey Model) :   3.2272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0237
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7525
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 15.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  300 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.2166 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 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    :  409.3
      Log Koc:  2.612 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+013  hours   (7.408E+011 days)
    Half-Life from Model Lake :  1.94E+014  hours   (8.081E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.86e-007       1.34         1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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