ChemSpider 2D Image | 5-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate | C15H14O5S

5-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate

  • Molecular FormulaC15H14O5S
  • Average mass306.334 Da
  • Monoisotopic mass306.056183 Da
  • ChemSpider ID1363098

More details:

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

4-Méthylbenzènesulfonate de 5-formyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
5-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
5-Formyl-2-methoxyphenyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
Benzaldehyde, 4-methoxy-3-[[(4-methylphenyl)sulfonyl]oxy]- [ACD/Index Name]
(5-formyl-2-methoxyphenyl) 4-methylbenzenesulfonate
3-(Tosyloxy)-4-methoxybenzaldehyde
3-formyl-6-methoxyphenyl 4-methylbenzenesulfonate
4-METHOXY-3-[[(4-METHYLPHENYL)SULFONYL]OXY]-BENZALDEHYDE
5-formyl-2-methoxyphenyl 4-methylbenzene-1-sulfonate
78515-24-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3064/0129484 [DBID]
AN-698/40847822 [DBID]
ZINC02028631 [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: 496.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.2±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 78.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.50
    ACD/KOC (pH 5.5): 739.45
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.50
    ACD/KOC (pH 7.4): 739.45
    Polar Surface Area: 78 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 235.0±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 8.13E-007 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):  18.14
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.689E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -8.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0729
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5068
   Biowin6 (MITI Non-Linear Model):   0.2528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0173
 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):  0.000108 Pa (8.13E-007 mm Hg)
  Log Koa (Koawin est  ): 11.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3668 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1497
      Log Koc:  3.175 

 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 = 1.819 (BCF = 65.87)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+007  hours   (8.804E+005 days)
    Half-Life from Model Lake : 2.305E+008  hours   (9.604E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000842        9.05         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.509           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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