ChemSpider 2D Image | N-{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}-4-morpholinecarboxamide | C17H25N3O5S

N-{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}-4-morpholinecarboxamide

  • Molecular FormulaC17H25N3O5S
  • Average mass383.462 Da
  • Monoisotopic mass383.151489 Da
  • ChemSpider ID3567174

More details:






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

4-Morpholinecarboxamide, N-[1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl]- [ACD/Index Name]
N-{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}-4-morpholincarboxamid [German] [ACD/IUPAC Name]
N-{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}-4-morpholinecarboxamide [ACD/IUPAC Name]
N-{1-[(4-Méthoxyphényl)sulfonyl]-4-pipéridinyl}-4-morpholinecarboxamide [French] [ACD/IUPAC Name]
551920-86-6 [RN]
MFCD02187421 [MDL number]
N-(1-((4-METHOXYPHENYL)SULFONYL)-4-PIPERIDINYL)-4-MORPHOLINECARBOXAMIDE
N-[1-(4-methoxybenzenesulfonyl)piperidin-4-yl]morpholine-4-carboxamide

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

Bionet1_004463 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.607
    Molar Refractivity: 97.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.08
    ACD/KOC (pH 5.5): 141.25
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.08
    ACD/KOC (pH 7.4): 141.24
    Polar Surface Area: 97 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 282.0±5.0 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) =  0.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  544.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
        Subcooled liquid VP: 2.02E-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):  828.8
           log Kow used: 0.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4442.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.46E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.001E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.78  (KowWin est)
      Log Kaw used:  -14.739  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.519
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3495
       Biowin2 (Non-Linear Model)     :   0.0261
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0284
       Biowin6 (MITI Non-Linear Model):   0.0063
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6251
     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):  2.69E-007 Pa (2.02E-009 mm Hg)
      Log Koa (Koawin est  ): 15.519
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  11.1 
           Octanol/air (Koa) model:  811 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.4762 E-12 cm3/molecule-sec
          Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.519 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    :  832.7
          Log Koc:  2.921 
    
     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: 0.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.571E+013  hours   (1.071E+012 days)
        Half-Life from Model Lake : 2.804E+014  hours   (1.168E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  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       4.05e-007       3.04         1000       
       Water     42.7            900          1000       
       Soil      57.2            1.8e+003     1000       
       Sediment  0.0869          8.1e+003     0          
         Persistence Time: 1.02e+003 hr
    
    
    
    
                        

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