ChemSpider 2D Image | 4-Ethoxy-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzenesulfonamide | C19H21F3N2O4S

4-Ethoxy-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

  • Molecular FormulaC19H21F3N2O4S
  • Average mass430.441 Da
  • Monoisotopic mass430.117401 Da
  • ChemSpider ID1565879

More details:

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

4-Ethoxy-N-[2-(4-morpholinyl)-5-(trifluormethyl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-N-[2-(4-morpholinyl)-5-(trifluorométhyl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-ethoxy-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]

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

ZINC02627001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 538.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.4±32.9 °C
Index of Refraction: 1.559
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1178.68
ACD/KOC (pH 5.5): 5493.23
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1073.06
ACD/KOC (pH 7.4): 5000.99
Polar Surface Area: 76 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 315.9±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  0.8246
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14164 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.452E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3985
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7317  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5197
 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):  4.49E-006 Pa (3.37E-008 mm Hg)
  Log Koa (Koawin est  ): 13.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  3.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.8513 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.194E+004
      Log Koc:  4.077 

 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 = 2.348 (BCF = 222.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.021E+007  hours   (2.926E+006 days)
    Half-Life from Model Lake :  7.66E+008  hours   (3.192E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00103         1.92         1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.63            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

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