ChemSpider 2D Image | N-(3-{[(4-Methylphenyl)sulfonyl]amino}propyl)-4-morpholinecarboxamide | C15H23N3O4S

N-(3-{[(4-Methylphenyl)sulfonyl]amino}propyl)-4-morpholinecarboxamide

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID1633366

More details:

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

4-Morpholinecarboxamide, N-[3-[[(4-methylphenyl)sulfonyl]amino]propyl]- [ACD/Index Name]
N-(3-{[(4-Methylphenyl)sulfonyl]amino}propyl)-4-morpholincarboxamid [German] [ACD/IUPAC Name]
N-(3-{[(4-Methylphenyl)sulfonyl]amino}propyl)-4-morpholinecarboxamide [ACD/IUPAC Name]
N-(3-{[(4-Méthylphényl)sulfonyl]amino}propyl)-4-morpholinecarboxamide [French] [ACD/IUPAC Name]
68712-97-0 [RN]
Morpholine-4-carboxylic acid [3-(toluene-4-sulfonylamino)-propyl]-amide
N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)morpholine-4-carboxamide
N-[3-(4-METHYLBENZENESULFONAMIDO)PROPYL]MORPHOLINE-4-CARBOXAMIDE
N-[3-[(4-METHYLPHENYL)SULFONYLAMINO]PROPYL]MORPHOLINE-4-CARBOXAMIDE

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

MLS000088178 [DBID]
SMR000072413 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.560
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.96
    ACD/KOC (pH 5.5): 109.48
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.96
    ACD/KOC (pH 7.4): 109.48
    Polar Surface Area: 96 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 272.9±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  1647
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6477.4 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 :   6.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -13.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2923
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0006
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5767
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  49.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8529 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  763.2
      Log Koc:  2.883 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+012  hours   (6.956E+010 days)
    Half-Life from Model Lake : 1.821E+013  hours   (7.589E+011 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       8.27e-007       4.22         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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