ChemSpider 2D Image | 4-Chloro-N-{2-[4-(dimethylamino)phenyl]-2-(4-morpholinyl)ethyl}benzenesulfonamide | C20H26ClN3O3S

4-Chloro-N-{2-[4-(dimethylamino)phenyl]-2-(4-morpholinyl)ethyl}benzenesulfonamide

  • Molecular FormulaC20H26ClN3O3S
  • Average mass423.957 Da
  • Monoisotopic mass423.138336 Da
  • ChemSpider ID13157018

More details:

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

4-Chlor-N-{2-[4-(dimethylamino)phenyl]-2-(4-morpholinyl)ethyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-{2-[4-(dimethylamino)phenyl]-2-(4-morpholinyl)ethyl}benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-{2-[4-(diméthylamino)phényl]-2-(4-morpholinyl)éthyl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-morpholinyl)ethyl]- [ACD/Index Name]
4-chloro-N-{2-[4-(dimethylamino)phenyl]-2-morpholinoethyl}-1-benzenesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.2±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 113.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 40.86
ACD/KOC (pH 5.5): 302.09
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.16
ACD/KOC (pH 7.4): 1627.57
Polar Surface Area: 70 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 329.0±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-011  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  132.4
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -12.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3946
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5374  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4850  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5260
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3167
 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):  7.47E-007 Pa (5.6E-009 mm Hg)
  Log Koa (Koawin est  ): 15.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02 
       Octanol/air (Koa) model:  601 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.2243 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.469 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+004
      Log Koc:  4.043 

 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 = 1.304 (BCF = 20.15)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+011  hours   (1.262E+010 days)
    Half-Life from Model Lake : 3.304E+012  hours   (1.377E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       2.52e-006       0.682        1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.09e+003 hr

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