ChemSpider 2D Image | 1-Oxo-2-tridecanyl 4-methylbenzenesulfonate | C20H32O4S

1-Oxo-2-tridecanyl 4-methylbenzenesulfonate

  • Molecular FormulaC20H32O4S
  • Average mass368.531 Da
  • Monoisotopic mass368.202118 Da
  • ChemSpider ID9935079

More details:

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

1-Oxo-2-tridecanyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
1-Oxo-2-tridecanyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 1-oxo-2-tridécanyle [French] [ACD/IUPAC Name]
Tridecanal, 2-[[(4-methylphenyl)sulfonyl]oxy]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 477.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.7±24.0 °C
Index of Refraction: 1.498
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 109889.82
ACD/KOC (pH 5.5): 141219.98
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 109889.82
ACD/KOC (pH 7.4): 141219.98
Polar Surface Area: 69 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 349.6±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.01E-007 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):  0.05365
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5454
   Biowin6 (MITI Non-Linear Model):   0.4091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0981
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 11.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.0289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3379 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.934E+004
      Log Koc:  4.899 

 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 = 2.763 (BCF = 579.5)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8582  hours   (357.6 days)
    Half-Life from Model Lake : 9.378E+004  hours   (3908 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0942          6.36         1000       
   Water     4.85            900          1000       
   Soil      42.3            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

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