ChemSpider 2D Image | 3-Hydroxy-3-methylbutyl 4-methylbenzenesulfonate | C12H18O4S

3-Hydroxy-3-methylbutyl 4-methylbenzenesulfonate

  • Molecular FormulaC12H18O4S
  • Average mass258.334 Da
  • Monoisotopic mass258.092590 Da
  • ChemSpider ID19585945

More details:

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

1,3-Butanediol, 3-methyl-, 1-(4-methylbenzenesulfonate) [ACD/Index Name]
3-Hydroxy-3-methylbutyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
3-Hydroxy-3-methylbutyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 3-hydroxy-3-méthylbutyle [French] [ACD/IUPAC Name]
17689-66-6 [RN]
2-methyl-4-[(4-methylbenzenesulfonyl)oxy]butan-2-ol
909709-42-8 [RN]
GS-6230
MFCD26384653

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

    Density: 1.2±0.0 g/cm3
    Boiling Point: 408.8±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±0.0 kJ/mol
    Flash Point: 201.0±0.0 °C
    Index of Refraction: 1.524
    Molar Refractivity: 66.6±0.0 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.43
    ACD/KOC (pH 5.5): 173.43
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.43
    ACD/KOC (pH 7.4): 173.43
    Polar Surface Area: 72 Å2
    Polarizability: 26.4±0.0 10-24cm3
    Surface Tension: 42.6±0.0 dyne/cm
    Molar Volume: 217.4±0.0 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):  373.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-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):  554.3
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1453.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.476E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4953
   Biowin2 (Non-Linear Model)     :   0.1412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1852
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3588
 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  ): 10.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.00421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5676 E-12 cm3/molecule-sec
      Half-Life =     1.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.961 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    :  200.3
      Log Koc:  2.302 

 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 = 0.728 (BCF = 5.345)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.317E+006  hours   (3.882E+005 days)
    Half-Life from Model Lake : 1.016E+008  hours   (4.235E+006 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       0.00187         33.9         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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