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Search term: MF = 'C_{21}H_{28}O_{3}S'
ChemSpider 2D Image | 3,5-Bis(2-methyl-2-propanyl)phenyl 4-methylbenzenesulfonate | C21H28O3S

3,5-Bis(2-methyl-2-propanyl)phenyl 4-methylbenzenesulfonate

  • Molecular FormulaC21H28O3S
  • Average mass360.510 Da
  • Monoisotopic mass360.175903 Da
  • ChemSpider ID1421661

More details:

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

3,5-Bis(2-methyl-2-propanyl)phenyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)phenyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 3,5-bis(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
Phenol, 3,5-bis(1,1-dimethylethyl)-, 4-methylbenzenesulfonate [ACD/Index Name]
(3,5-ditert-butylphenyl) 4-methylbenzenesulfonate
3,5-ditert-butylphenyl 4-methylbenzenesulfonate
3,5-di-tert-butylphenyl 4-methylbenzenesulfonate
93131-79-4 [RN]
AC1LYG7H
AGN-PC-0K9EQW
More...

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

AE-562/12222707 [DBID]
ZINC02187243 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 444.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 222.4±28.7 °C
    Index of Refraction: 1.536
    Molar Refractivity: 103.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.90
    ACD/LogD (pH 5.5): 6.49
    ACD/BCF (pH 5.5): 49983.95
    ACD/KOC (pH 5.5): 80353.53
    ACD/LogD (pH 7.4): 6.49
    ACD/BCF (pH 7.4): 49983.95
    ACD/KOC (pH 7.4): 80353.53
    Polar Surface Area: 52 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 332.7±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  0.00317
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.140E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -4.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2627
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9034  (months      )
   Biowin4 (Primary Survey Model) :   2.9522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1237
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3496
 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):  8.17E-005 Pa (6.13E-007 mm Hg)
  Log Koa (Koawin est  ): 11.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  0.0535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6038 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.312E+005
      Log Koc:  5.725 

 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 = 4.410 (BCF = 2.571e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      509.6  hours   (21.23 days)
    Half-Life from Model Lake :       5718  hours   (238.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0223          2.41         1000       
   Water     1.47            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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