ChemSpider 2D Image | 2-[N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamido]-N-[3-(morpholin-4-yl)propyl]acetamide | C24H33N3O4S

2-[N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamido]-N-[3-(morpholin-4-yl)propyl]acetamide

  • Molecular FormulaC24H33N3O4S
  • Average mass459.602 Da
  • Monoisotopic mass459.219177 Da
  • ChemSpider ID17528398

More details:

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

2-[N-(3,4-dimethylphenyl)-4-methylbenzenesulfonamido]-N-[3-(morpholin-4-yl)propyl]acetamide
Acetamide, 2-[(3,4-dimethylphenyl)[(4-methylphenyl)sulfonyl]amino]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
N2-(3,4-Dimethylphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-[3-(4-morpholinyl)propyl]glycinamid [German] [ACD/IUPAC Name]
N2-(3,4-Dimethylphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-[3-(4-morpholinyl)propyl]glycinamide [ACD/IUPAC Name]
N2-(3,4-Diméthylphényl)-N2-[(4-méthylphényl)sulfonyl]-N-[3-(4-morpholinyl)propyl]glycinamide [French] [ACD/IUPAC Name]
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
2-[(3,4-Dimethyl-phenyl)-(toluene-4-sulfonyl)-amino]-N-(3-morpholin-4-yl-propyl)-acetamide
905802-90-6 [RN]
N2-(3,4-dimethylphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-[3-(morpholin-4-yl)propyl]glycinamide

    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: 1.579
    Molar Refractivity: 127.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 2.01
    ACD/KOC (pH 5.5): 19.60
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 56.19
    ACD/KOC (pH 7.4): 549.02
    Polar Surface Area: 87 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 382.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-014  (Modified Grain method)
    Subcooled liquid VP: 8.17E-012 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):  2.952
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.827E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -13.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3503
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1534
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2233
 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):  1.09E-009 Pa (8.17E-012 mm Hg)
  Log Koa (Koawin est  ): 17.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+003 
       Octanol/air (Koa) model:  2.88E+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 = 210.8728 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  2.337E+004
      Log Koc:  4.369 

 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 = 1.682 (BCF = 48.13)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.903E+012  hours   (2.043E+011 days)
    Half-Life from Model Lake : 5.349E+013  hours   (2.229E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00011         1.22         1000       
   Water     6.33            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.225           3.89e+004    0          
     Persistence Time: 6.71e+003 hr

    Click to predict properties on the Chemicalize site


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