ChemSpider 2D Image | Ethyl p-methylbenzenesulfonate | C9H12O3S

Ethyl p-methylbenzenesulfonate

  • Molecular FormulaC9H12O3S
  • Average mass200.255 Da
  • Monoisotopic mass200.050720 Da
  • ChemSpider ID6386

More details:

Featured data source
The Merck Index Online

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

Ethyl p-methylbenzenesulfonate
201-276-7 [EINECS]
2160N0YURF
4-Méthylbenzènesulfonate d'éthyle [French] [ACD/IUPAC Name]
80-40-0 [RN]
Benzenesulfonic acid, 4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
ethyl p-toluenesulfonate
Ethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
MFCD00009100 [MDL number]
More...

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

104256_ALDRICH [DBID]
89770_FLUKA [DBID]
AI3-08004 [DBID]
BRN 0611213 [DBID]
CCRIS 1028 [DBID]
HSDB 5235 [DBID]
NSC 8887 [DBID]
NSC8887 [DBID]
ZINC01648308 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 157.8±0.0 °C
Index of Refraction: 1.513
Molar Refractivity: 51.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.21
ACD/KOC (pH 5.5): 288.62
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.21
ACD/KOC (pH 7.4): 288.62
Polar Surface Area: 52 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 170.4±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) =  1.96
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000819  (Modified Grain method)
    MP  (exp database):  34.5 deg C
    BP  (exp database):  173 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.000997 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):  1242
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -4.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.6775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.1172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0290
 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):  0.133 Pa (0.000997 mm Hg)
  Log Koa (Koawin est  ): 6.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  3.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000814 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  2.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0454 E-12 cm3/molecule-sec
      Half-Life =     5.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  882.1
      Log Koc:  2.946 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  1.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      703.6  hours   (29.32 days)
    Half-Life from Model Lake :       7794  hours   (324.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.43            125          1000       
   Water     33.3            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 824 hr

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