ChemSpider 2D Image | 4-(Decanoyloxy)benzenesulfonic acid | C16H24O5S

4-(Decanoyloxy)benzenesulfonic acid

  • Molecular FormulaC16H24O5S
  • Average mass328.424 Da
  • Monoisotopic mass328.134430 Da
  • ChemSpider ID10638138

More details:

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

4-(Decanoyloxy)benzenesulfonic acid [ACD/IUPAC Name]
4-(Decanoyloxy)benzolsulfonsäure [German] [ACD/IUPAC Name]
Acide 4-(decanoyloxy)benzènesulfonique [French] [ACD/IUPAC Name]
171550-58-6 [RN]
4-(Decanoyloxy)benzene-1-sulfonic acid
DECANOIC ACID, 4-SULFOPHENYL ESTER [ACD/Index Name]

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

Density: 1.2±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.517
Molar Refractivity: 85.3±0.0 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.59
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.59
Polar Surface Area: 89 Å2
Polarizability: 33.8±0.0 10-24cm3
Surface Tension: 43.7±0.0 dyne/cm
Molar Volume: 281.9±0.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-011  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  80.45
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1412.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6500
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5295
   Biowin6 (MITI Non-Linear Model):   0.5261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0600
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.32E-007 Pa (2.49E-009 mm Hg)
  Log Koa (Koawin est  ): 10.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04 
       Octanol/air (Koa) model:  0.00471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7205 E-12 cm3/molecule-sec
      Half-Life =     0.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.8
      Log Koc:  2.861 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.298E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.180  days   
  Kb Half-Life at pH 7:      61.799  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.634E+006  hours   (1.514E+005 days)
    Half-Life from Model Lake : 3.964E+007  hours   (1.652E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.619           23.9         1000       
   Water     22.2            360          1000       
   Soil      77              720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 612 hr

Click to predict properties on the Chemicalize site


Advertisement