ChemSpider 2D Image | N~2~-(4-Methoxyphenyl)-N~2~-(methylsulfonyl)-N-[3-(4-morpholinyl)propyl]alaninamide | C18H29N3O5S

N2-(4-Methoxyphenyl)-N2-(methylsulfonyl)-N-[3-(4-morpholinyl)propyl]alaninamide

  • Molecular FormulaC18H29N3O5S
  • Average mass399.505 Da
  • Monoisotopic mass399.182800 Da
  • ChemSpider ID4993193

More details:

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

N2-(4-Methoxyphenyl)-N2-(methylsulfonyl)-N-[3-(4-morpholinyl)propyl]alaninamid [German] [ACD/IUPAC Name]
N2-(4-Methoxyphenyl)-N2-(methylsulfonyl)-N-[3-(4-morpholinyl)propyl]alaninamide [ACD/IUPAC Name]
N2-(4-Méthoxyphényl)-N2-(méthylsulfonyl)-N-[3-(4-morpholinyl)propyl]alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-[(4-methoxyphenyl)(methylsulfonyl)amino]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
1009315-27-8 [RN]
2-(4-methoxy-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)propanamide
2-[Methanesulfonyl-(4-methoxy-phenyl)-amino]-N-(3-morpholin-4-yl-propyl)-propionamide
2-[N-(4-METHOXYPHENYL)METHANESULFONAMIDO]-N-[3-(MORPHOLIN-4-YL)PROPYL]PROPANAMIDE
N2-(4-methoxyphenyl)-N2-(methylsulfonyl)-N-[3-(morpholin-4-yl)propyl]alaninamide

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

ASN 12668453 [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: 1.552
    Molar Refractivity: 104.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: -0.69
    ACD/LogD (pH 5.5): -1.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.39
    Polar Surface Area: 97 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 325.9±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-012  (Modified Grain method)
    Subcooled liquid VP: 9.43E-010 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):  1138
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4115e+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 :   7.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -14.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3468
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9405  (months      )
   Biowin4 (Primary Survey Model) :   3.2562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0273
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0743
 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):  1.26E-007 Pa (9.43E-010 mm Hg)
  Log Koa (Koawin est  ): 15.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.9 
       Octanol/air (Koa) model:  260 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.3277 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.6
      Log Koc:  2.426 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+013  hours   (6.527E+011 days)
    Half-Life from Model Lake : 1.709E+014  hours   (7.121E+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       1.27e-006       1.35         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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