ChemSpider 2D Image | 4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 4-methoxybenzenesulfonate | C17H20O5S

4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 4-methoxybenzenesulfonate

  • Molecular FormulaC17H20O5S
  • Average mass336.403 Da
  • Monoisotopic mass336.103149 Da
  • ChemSpider ID1373247

More details:

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

4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 4-methoxybenzenesulfonate [ACD/IUPAC Name]
4-Hydroxy-3-(2-methyl-2-propanyl)phenyl-4-methoxybenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthoxybenzènesulfonate de 4-hydroxy-3-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-methoxy-, 3-(1,1-dimethylethyl)-4-hydroxyphenyl ester [ACD/Index Name]
(3-tert-butyl-4-hydroxyphenyl) 4-methoxybenzenesulfonate
3-(tert-butyl)-4-hydroxyphenyl 4-methoxybenzenesulfonate
3-tert-butyl-4-hydroxyphenyl 4-methoxybenzenesulfonate
3-tert-butyl-4-hydroxyphenyl4-methoxybenzenesulfonate
723256-63-1 [RN]
AC1LWJSS
More...

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

AN-652/42476712 [DBID]
ZINC02069529 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 483.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 246.1±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 411.93
    ACD/KOC (pH 5.5): 2589.96
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 411.54
    ACD/KOC (pH 7.4): 2587.53
    Polar Surface Area: 81 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 272.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-010  (Modified Grain method)
    Subcooled liquid VP: 4.9E-008 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):  4.631
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.039E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -9.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.4171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2419  (months      )
   Biowin4 (Primary Survey Model) :   3.3258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0976
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  6.53E-006 Pa (4.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6533 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.409E+004
      Log Koc:  4.733 

 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 = 2.266 (BCF = 184.3)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.27E+008  hours   (9.46E+006 days)
    Half-Life from Model Lake : 2.477E+009  hours   (1.032E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000509        6.31         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.71            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement