ChemSpider 2D Image | tosyl-allyloxyethanol | C12H16O4S

tosyl-allyloxyethanol

  • Molecular FormulaC12H16O4S
  • Average mass256.318 Da
  • Monoisotopic mass256.076935 Da
  • ChemSpider ID14011377

More details:

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

2-(Allyloxy)ethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-(allyloxy)ethyl tosylate
2-(allyloxy)ethyl-4-methylbenzenesulfonate
2-(Allyloxy)ethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 2-(allyloxy)éthyle [French] [ACD/IUPAC Name]
Ethanol, 2-(2-propen-1-yloxy)-, 4-methylbenzenesulfonate [ACD/Index Name]
tosyl-allyloxyethanol
1-(allyloxy)-2-(p-toluenesulfonyloxy)ethane
2-(PROP-2-EN-1-YLOXY)ETHYL 4-METHYLBENZENESULFONATE
50563-72-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 378.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 182.4±24.6 °C
Index of Refraction: 1.514
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.45
ACD/KOC (pH 5.5): 483.14
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.45
ACD/KOC (pH 7.4): 483.14
Polar Surface Area: 61 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 221.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-006  (Modified Grain method)
    Subcooled liquid VP: 7.01E-005 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):  397
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.975E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -6.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3328
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1922
   Biowin6 (MITI Non-Linear Model):   0.0563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3173
 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):  0.00935 Pa (7.01E-005 mm Hg)
  Log Koa (Koawin est  ): 8.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  3.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0337 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.128 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  555.4
      Log Koc:  2.745 

 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 = 0.869 (BCF = 7.393)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.179E+004  hours   (2158 days)
    Half-Life from Model Lake : 5.651E+005  hours   (2.355E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.106           4.92         1000       
   Water     25.3            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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