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Search term: MF = 'C_{14}H_{12}O_{5}S'
ChemSpider 2D Image | 1,3-Benzodioxol-5-yl 4-methylbenzenesulfonate | C14H12O5S

1,3-Benzodioxol-5-yl 4-methylbenzenesulfonate

  • Molecular FormulaC14H12O5S
  • Average mass292.307 Da
  • Monoisotopic mass292.040558 Da
  • ChemSpider ID5643919

More details:

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

1,3-Benzodioxol-5-ol, 4-methylbenzenesulfonate [ACD/Index Name]
1,3-Benzodioxol-5-yl 4-methylbenzenesulfonate [ACD/IUPAC Name]
1,3-Benzodioxol-5-yl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 1,3-benzodioxol-5-yle [French] [ACD/IUPAC Name]
16387-85-2 [RN]
AC1OJ4LT
AGN-PC-0LYJ2M
benzo[d][1,3]dioxol-5-yl 4-methylbenzenesulfonate
MCULE-1260077220
MFCD06249662
More...

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

AO-548/43242850 [DBID]
ZINC04666669 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 448.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 225.0±28.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 72.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.67
    ACD/KOC (pH 5.5): 910.83
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.67
    ACD/KOC (pH 7.4): 910.83
    Polar Surface Area: 70 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 210.6±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  939
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.42 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 :   6.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.137E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0317
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0419
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7725
 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):  0.000392 Pa (2.94E-006 mm Hg)
  Log Koa (Koawin est  ): 6.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00765 
       Octanol/air (Koa) model:  2.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.38 
       Octanol/air (Koa) model:  0.000162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.9998 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.004 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.8
      Log Koc:  2.052 

 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 = 0.347 (BCF = 2.223)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+004  hours   (615.2 days)
    Half-Life from Model Lake : 1.612E+005  hours   (6718 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0576          0.794        1000       
   Water     43.4            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 669 hr

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