ChemSpider 2D Image | 4-[2-({5-[4-(Dimethylamino)phenyl]-3-oxo-1-cyclohexen-1-yl}amino)ethyl]benzenesulfonamide | C22H27N3O3S

4-[2-({5-[4-(Dimethylamino)phenyl]-3-oxo-1-cyclohexen-1-yl}amino)ethyl]benzenesulfonamide

  • Molecular FormulaC22H27N3O3S
  • Average mass413.533 Da
  • Monoisotopic mass413.177307 Da
  • ChemSpider ID3572549

More details:

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

4-[2-({5-[4-(Dimethylamino)phenyl]-3-oxo-1-cyclohexen-1-yl}amino)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-[2-({5-[4-(Diméthylamino)phényl]-3-oxo-1-cyclohexén-1-yl}amino)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[2-({5-[4-(Dimethylamino)phenyl]-3-oxo-1-cyclohexen-1-yl}amino)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2-[[5-[4-(dimethylamino)phenyl]-3-oxo-1-cyclohexen-1-yl]amino]ethyl]- [ACD/Index Name]
4-[2-({5-[4-(dimethylamino)phenyl]-3-oxocyclohex-1-en-1-yl}amino)ethyl]benzenesulfonamide
4-{2-[5-(4-Dimethylamino-phenyl)-3-oxo-cyclohex-1-enylamino]-ethyl}-benzenesulfonamide
MFCD04222059

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

Density: 1.3±0.1 g/cm3
Boiling Point: 639.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.3±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 27.37
ACD/KOC (pH 5.5): 300.40
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.25
ACD/KOC (pH 7.4): 628.28
Polar Surface Area: 101 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 321.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  222.1
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.691 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.116E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -14.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6154
   Biowin2 (Non-Linear Model)     :   0.0364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8828  (months      )
   Biowin4 (Primary Survey Model) :   2.8471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3558
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8667
 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):  5.56E-008 Pa (4.17E-010 mm Hg)
  Log Koa (Koawin est  ): 16.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.6051 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.947 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  3.138E+004
      Log Koc:  4.497 

 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 = 1.160 (BCF = 14.47)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.759E+012  hours   (4.066E+011 days)
    Half-Life from Model Lake : 1.065E+014  hours   (4.436E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.54e-006       0.741        1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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