ChemSpider 2D Image | 4-(2-{[11-(Ethylsulfinyl)undecanoyl]amino}phenoxy)butanoic acid | C23H37NO5S

4-(2-{[11-(Ethylsulfinyl)undecanoyl]amino}phenoxy)butanoic acid

  • Molecular FormulaC23H37NO5S
  • Average mass439.609 Da
  • Monoisotopic mass439.239258 Da
  • ChemSpider ID8065088

More details:

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

4-(2-{[11-(Ethylsulfinyl)undecanoyl]amino}phenoxy)butanoic acid [ACD/IUPAC Name]
4-(2-{[11-(Ethylsulfinyl)undecanoyl]amino}phenoxy)butansäure [German] [ACD/IUPAC Name]
Acide 4-(2-{[11-(éthylsulfinyl)undecanoyl]amino}phénoxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[2-[[11-(ethylsulfinyl)-1-oxoundecyl]amino]phenoxy]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 683.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 367.3±25.9 °C
Index of Refraction: 1.555
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 61.12
ACD/KOC (pH 5.5): 354.72
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.58
Polar Surface Area: 112 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 381.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.94E-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):  1.176
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2794 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.542E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -17.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9530
   Biowin2 (Non-Linear Model)     :   0.9128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6324
   Biowin6 (MITI Non-Linear Model):   0.4233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5356
 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):  1.06E-009 Pa (7.94E-012 mm Hg)
  Log Koa (Koawin est  ): 21.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+003 
       Octanol/air (Koa) model:  5.62E+008 
   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 = 115.3061 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 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    :  2908
      Log Koc:  3.464 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.24E+016  hours   (9.334E+014 days)
    Half-Life from Model Lake : 2.444E+017  hours   (1.018E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       8.85e-008       2.23         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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