ChemSpider 2D Image | 3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzenesulfonate | C17H20O5S

3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzenesulfonate

  • Molecular FormulaC17H20O5S
  • Average mass336.403 Da
  • Monoisotopic mass336.103149 Da
  • ChemSpider ID3857990

More details:

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

1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate) [ACD/Index Name]
3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
3-(Benzyloxy)-2-hydroxypropyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 3-(benzyloxy)-2-hydroxypropyle [French] [ACD/IUPAC Name]
(2-HYDROXY-3-PHENYLMETHOXYPROPYL) 4-METHYLBENZENESULFONATE
(2R)-2-hydroxy-3-(phenylmethoxy)propyl 4-methylbenzenesulfonate
(R)-(-)-1-Benzyloxy-3-(p-tosyloxy)-2-propanol
(R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzenesulfonate
(S)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzenesulfonate
[(2R)-2-hydroxy-3-phenylmethoxypropyl] 4-methylbenzenesulfonate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 265.6±30.1 °C
    Index of Refraction: 1.573
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.76
    ACD/KOC (pH 5.5): 931.84
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.76
    ACD/KOC (pH 7.4): 931.83
    Polar Surface Area: 81 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 268.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-011  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  195.9
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.479E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -11.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.1540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4221
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  7.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9913 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.280 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    :  593.4
      Log Koc:  2.773 

 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 = 0.076 (BCF = 1.192)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+010  hours   (8.271E+008 days)
    Half-Life from Model Lake : 2.165E+011  hours   (9.023E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000346        8.56         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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