ChemSpider 2D Image | alpha-Tocotrienol | C29H44O2

α-Tocotrienol

  • Molecular FormulaC29H44O2
  • Average mass424.659 Da
  • Monoisotopic mass424.334137 Da
  • ChemSpider ID4445512
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:



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(2R)-2,5,7,8-Tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-6-chromanol [German] [ACD/IUPAC Name]
(2R)-2,5,7,8-Tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-6-chromanol [ACD/IUPAC Name]
(2R)-2,5,7,8-Tétraméthyl-2-[(3E,7E)-4,8,12-triméthyl-3,7,11-tridécatrién-1-yl]-6-chromanol [French] [ACD/IUPAC Name]
(2R)-2,5,7,8-Tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]chroman-6-ol
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)- [ACD/Index Name]
2H-1-benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-
α-Tocotrienol
(2R,3'E,7'E)-α-Tocotrienol
(R)-α-Tocotrienol
D-α-Tocotrienol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14153 [DBID]
CHEBI:33270 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 541.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 222.3±24.4 °C
Index of Refraction: 1.523
Molar Refractivity: 134.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 10.76
ACD/LogD (pH 5.5): 9.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3820049.00
ACD/LogD (pH 7.4): 9.57
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3819667.25
Polar Surface Area: 29 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 441.9±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) =  11.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.33E-009 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):  5.375e-007
       log Kow used: 11.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.881e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-006  atm-m3/mole
   Group Method:   7.92E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.659E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.92  (KowWin est)
  Log Kaw used:  -3.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8278
   Biowin2 (Non-Linear Model)     :   0.6727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0590
 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):  4.44E-007 Pa (3.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 477.2027 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.138 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.128E+007
      Log Koc:  7.710 

 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: 11.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1526  hours   (63.56 days)
    Half-Life from Model Lake : 1.681E+004  hours   (700.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000684        0.153        1000       
   Water     0.75            4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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