ChemSpider 2D Image | Sesamol | C7H6O3

Sesamol

  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID61586

More details:



Featured data source



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

1,3-benzodioxol-5-ol [ACD/Index Name] [ACD/IUPAC Name]
1,3-Benzodioxol-5-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1,3-Benzodioxol-5-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
533-31-3 [RN]
Phenol, 3,4- (methylenedioxy)-
Sesamol [Wiki]
[533-31-3]
1,2,4-Benzenetriol methylene ether
1,3-Benzodioxol-5-ol, 9CI
136-95-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

85070_FLUKA [DBID]
AI3-17298 [DBID]
BRN 0127405 [DBID]
C10832 [DBID]
CCRIS 1386 [DBID]
MFCD00005785 [DBID]
MFCD00005827 [DBID]
NCGC00091628-01 [DBID]
NSC 59256 [DBID]
NSC59256 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1245 (estimated with error: 89) NIST Spectra mainlib_235572, replib_122293, replib_249712
    • Retention Index (Normal Alkane):

      1312 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 533313; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kobaisy, M.; Tellez, M.R.; Dayan, F.E.; Duke, S.O., Phytotoxicity and volatile constituents from leaves of Callicarpa japonica Thunb., Phytochemistry, 61, 2002, 37-40., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; CAS no: 533313; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghasemi, N.; Asghari, G.; Ardakani, M.S.; Siahpoush, A., Characterization of volatile constituents from aerial parts of varthemia persica DC (var. persica), Iran. J. Pharm. Res., 2, 2003, 241-243.) NIST Spectra nist ri
    • Retention Index (Linear):

      1278 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 533313; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 274.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 119.5±24.3 °C
Index of Refraction: 1.609
Molar Refractivity: 34.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.81
ACD/KOC (pH 5.5): 151.51
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.79
ACD/KOC (pH 7.4): 151.20
Polar Surface Area: 39 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 99.0±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00689  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  1.465e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5487.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-010  atm-m3/mole
   Group Method:   8.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.547E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0614
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8341  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8424  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8003
   Biowin6 (MITI Non-Linear Model):   0.9063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8665
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 9.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  0.000342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.0266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3278 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.47
      Log Koc:  1.922 

 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 = 0.513 (BCF = 3.255)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      80.47  hours   (3.353 days)
    Half-Life from Model Lake :      976.4  hours   (40.68 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           1.27         1000       
   Water     37.8            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0935          3.24e+003    0          
     Persistence Time: 368 hr




                    

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