ChemSpider 2D Image | (2R)-tocol acetate | C28H46O3

(2R)-tocol acetate

  • Molecular FormulaC28H46O3
  • Average mass430.663 Da
  • Monoisotopic mass430.344696 Da
  • ChemSpider ID9201567

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-Methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl acetate [ACD/IUPAC Name]
(2R)-2-Methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl-acetat [German] [ACD/IUPAC Name]
(2R)-tocol acetate
153379-68-1 [RN]
2H-1-Benzopyran-6-ol, 3,4-dihydro-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, acetate, (2R)- [ACD/Index Name]
Acétate de (2R)-2-méthyl-2-[(4R,8R)-4,8,12-triméthyltridécyl]-3,4-dihydro-2H-chromén-6-yle [French] [ACD/IUPAC Name]
[(2R)-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate
[(2R)-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] ethanoate
6199-76-4 [RN]
acetic acid [(2R)-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanyl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HL8THM82JZ [DBID]
UNII:HL8THM82JZ [DBID]
UNII-HL8THM82JZ [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 510.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 221.3±21.7 °C
Index of Refraction: 1.486
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 10.69
ACD/LogD (pH 5.5): 9.49
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3476937.00
ACD/LogD (pH 7.4): 9.49
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3476937.00
Polar Surface Area: 36 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 453.2±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) =  10.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-009  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  1.701e-006
       log Kow used: 10.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7813e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.639E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.61  (KowWin est)
  Log Kaw used:  -1.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.8884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0426  (months      )
   Biowin4 (Primary Survey Model) :   3.3105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3213
   Biowin6 (MITI Non-Linear Model):   0.1702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4174
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1818 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.945E+006
      Log Koc:  6.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.923E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.440  days   
  Kb Half-Life at pH 7:     274.399  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000306 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.088  hours
    Half-Life from Model Lake :      240.4  hours   (10.02 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       0.0409          5.22         1000       
   Water     1.35            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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