ChemSpider 2D Image | N-(4-Ethyl-4-{[(phenylsulfonyl)amino]methyl}octyl)benzenesulfonamide | C23H34N2O4S2

N-(4-Ethyl-4-{[(phenylsulfonyl)amino]methyl}octyl)benzenesulfonamide

  • Molecular FormulaC23H34N2O4S2
  • Average mass466.657 Da
  • Monoisotopic mass466.195984 Da
  • ChemSpider ID3792338

More details:

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

Benzenesulfonamide, N-[4-ethyl-4-[[(phenylsulfonyl)amino]methyl]octyl]- [ACD/Index Name]
N-(4-Ethyl-4-{[(phenylsulfonyl)amino]methyl}octyl)benzenesulfonamide [ACD/IUPAC Name]
N-(4-Éthyl-4-{[(phénylsulfonyl)amino]méthyl}octyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Ethyl-4-{[(phenylsulfonyl)amino]methyl}octyl)benzolsulfonamid [German] [ACD/IUPAC Name]
(2-ethyl-2-{3-[(phenylsulfonyl)amino]propyl}hexyl)(phenylsulfonyl)amine
712302-55-1 [RN]
N,N'-(2-Butyl-2-ethylpentane-1,5-diyl)dibenzenesulfonamide
ST51033273

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.6±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2675.38
ACD/KOC (pH 5.5): 9883.65
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2674.96
ACD/KOC (pH 7.4): 9882.13
Polar Surface Area: 109 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 400.1±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-013  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.01784
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -8.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.5252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1302
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2850
 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):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 13.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4862 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.210 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    :  2.604E+006
      Log Koc:  6.416 

 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 = 2.643 (BCF = 439.2)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.388E+006  hours   (2.662E+005 days)
    Half-Life from Model Lake : 6.968E+007  hours   (2.904E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.12            8.42         1000       
   Water     5.71            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  47.3            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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