ChemSpider 2D Image | Trolox | C14H18O4

Trolox

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID37117

More details:






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

258-422-8 [EINECS]
2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl- [ACD/Index Name]
53188-07-1 [RN]
6-Hydroxy-2,5,7,8-tetramethyl-2-chromancarbonsäure [German] [ACD/IUPAC Name]
6-Hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxylic acid [ACD/IUPAC Name]
6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-2-carboxylic acid
6-Hydroxy-2,5,7,8-tetramethyl-chroman-; 2-carboxylic acid
6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic Acid
6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-CARBOXYLIC ACID, (-)-
6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-CARBOXYLIC ACID, (+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

238813_ALDRICH [DBID]
56510_FLUKA [DBID]
AIDS114865 [DBID]
AIDS-114865 [DBID]
BRN 5052542 [DBID]
MFCD00006846 [DBID]
Prestwick_855 [DBID]
Prestwick0_000530 [DBID]
Prestwick1_000530 [DBID]
SPBio_002440 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      ROS inhibitor TargetMol T1710
    • Chemical Class:

      A chromanol that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by methyl groups at positions 2, 5, 7, and 8. A cell-permeable, water-soluble analogue of vitamin E, it is used as a standard for measuring the antioxidant capacity of complex mixtures. ChEBI CHEBI:82625
    • Bio Activity:

      Antioxidant TargetMol T1710
      Antioxidant vitamin E derivative Tocris Bioscience 6002
      Antioxidant vitamin E derivative; suppresses osteoclast formation and inhibits IL-1-induced osteoclast bone loss. Cell-permeable and water soluble. Tocris Bioscience 6002
      Antioxidants Tocris Bioscience 6002
      Immunology/Inflammation TargetMol T1710
      Other Pharmacology Tocris Bioscience 6002
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 450.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 171.0±22.2 °C
Index of Refraction: 1.568
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.15
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 205.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-008  (Modified Grain method)
    MP  (exp database):  189 deg C
    Subcooled liquid VP: 2.15E-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):  208.5
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  832.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.508E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5646
   Biowin6 (MITI Non-Linear Model):   0.4250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4893
 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):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 13.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7137 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  426.4
      Log Koc:  2.630 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.608E+008  hours   (1.92E+007 days)
    Half-Life from Model Lake : 5.027E+009  hours   (2.095E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.85e-005       1.24         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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