ChemSpider 2D Image | GUAIACOL O-ETHYLTOSYLATE | C16H18O5S

GUAIACOL O-ETHYLTOSYLATE

  • Molecular FormulaC16H18O5S
  • Average mass322.376 Da
  • Monoisotopic mass322.087494 Da
  • ChemSpider ID4576346

More details:

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

137309-88-7 [RN]
2-(2-Methoxyphenoxy)ethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-(2-Methoxyphenoxy)ethyl 4-toluenesulfonate
2-(2-Methoxyphenoxy)ethyl-4-methylbenzensulfonate
2-(2-Methoxyphenoxy)ethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 2-(2-méthoxyphénoxy)éthyle [French] [ACD/IUPAC Name]
Ethanol, 2-(2-methoxyphenoxy)-, 1-(4-methylbenzenesulfonate)
Ethanol, 2-(2-methoxyphenoxy)-, 4-methylbenzenesulfonate [ACD/Index Name]
GUAIACOL O-ETHYLTOSYLATE
2-(2-Methoxyfenoxy)ethyl-4-tolueensulfonaat [Dutch]
More...

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

1631416B52 [DBID]
UNII:1631416B52 [DBID]
UNII-1631416B52 [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: 468.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 237.2±24.6 °C
Index of Refraction: 1.552
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.58
ACD/KOC (pH 5.5): 970.82
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.58
ACD/KOC (pH 7.4): 970.82
Polar Surface Area: 70 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 262.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  39.65
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.755E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -7.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9126
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.1204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0293
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4670 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 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 = 1.427 (BCF = 26.74)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.481E+006  hours   (1.45E+005 days)
    Half-Life from Model Lake : 3.797E+007  hours   (1.582E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00452         9.02         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.192           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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