ChemSpider 2D Image | Tetrahydro-3-furanylmethyl 4-methylbenzenesulfonate | C12H16O4S

Tetrahydro-3-furanylmethyl 4-methylbenzenesulfonate

  • Molecular FormulaC12H16O4S
  • Average mass256.318 Da
  • Monoisotopic mass256.076935 Da
  • ChemSpider ID14085868

More details:

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

15833-63-3 [RN]
3-Furanmethanol, tetrahydro-, 3-(4-methylbenzenesulfonate)
3-Furanmethanol, tetrahydro-, 4-methylbenzenesulfonate [ACD/Index Name]
4-Méthylbenzènesulfonate de tétrahydro-3-furanylméthyle [French] [ACD/IUPAC Name]
MFCD20483437 [MDL number]
Tetrahydro-3-furanylmethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
Tetrahydro-3-furanylmethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
Toluene-4-sulfonic acid tetrahydro-furan-3-ylmethyl ester
(oxolan-3-yl)methyl 4-methylbenzene-1-sulfonate
(tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate
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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: 397.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 194.1±20.4 °C
    Index of Refraction: 1.530
    Molar Refractivity: 64.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.25
    ACD/KOC (pH 5.5): 310.29
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.25
    ACD/KOC (pH 7.4): 310.29
    Polar Surface Area: 61 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 209.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-006  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  437.6
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.437E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.248
      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)    :   0.1464
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4693
 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):  0.00613 Pa (4.6E-005 mm Hg)
  Log Koa (Koawin est  ): 9.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.000435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.0336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1463 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.6
      Log Koc:  2.754 

 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 = 0.831 (BCF = 6.771)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.943E+005  hours   (2.893E+004 days)
    Half-Life from Model Lake : 7.575E+006  hours   (3.156E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.013           12.7         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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