ChemSpider 2D Image | MFCD00185858 | C16H18O5S

MFCD00185858

  • Molecular FormulaC16H18O5S
  • Average mass322.376 Da
  • Monoisotopic mass322.087494 Da
  • ChemSpider ID1508620

More details:

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

1,3-Benzenedimethanol, 5-methyl-2-[[(4-methylphenyl)sulfonyl]oxy]- [ACD/Index Name]
153904-93-9 [RN]
2,6-Bis(hydroxymethyl)-4-methylphenyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2,6-Bis(hydroxymethyl)-4-methylphenyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 2,6-bis(hydroxyméthyl)-4-méthylphényle [French] [ACD/IUPAC Name]
MFCD00185858
[2,6-bis(hydroxymethyl)-4-methylphenyl] 4-methylbenzenesulfonate
2,6-bis(hydroxymethyl)-4-methylphenyl 4-methylbenzene-1-sulfonate
2,6-BIS(HYDROXYMETHYL)-4-METHYLPHENYL P-TOLUENESULFONATE
Toluene-4-sulfonic acid 2,6-bis-hydroxymethyl-4-methyl-phenyl ester

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

ZINC02373770 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 547.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 285.2±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 83.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.85
    ACD/KOC (pH 5.5): 240.12
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.85
    ACD/KOC (pH 7.4): 240.12
    Polar Surface Area: 92 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 243.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-013  (Modified Grain method)
    Subcooled liquid VP: 6.85E-011 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):  55.49
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.420E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0209
   Biowin2 (Non-Linear Model)     :   0.8607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0962
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2292
 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):  9.13E-009 Pa (6.85E-011 mm Hg)
  Log Koa (Koawin est  ): 13.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  3.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3652 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.7
      Log Koc:  2.198 

 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 = 0.646 (BCF = 4.421)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+009  hours   (7.411E+007 days)
    Half-Life from Model Lake :  1.94E+010  hours   (8.085E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0621          7.26         1000       
   Water     16.5            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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