ChemSpider 2D Image | Methysticin | C15H14O5

Methysticin

  • Molecular FormulaC15H14O5
  • Average mass274.269 Da
  • Monoisotopic mass274.084137 Da
  • ChemSpider ID4444889
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(+)-methysticin
(6R)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
(6R)-6-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-4-methoxy-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6R)-6-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(6R)-6-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-4-méthoxy-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
(R)-6-[(E)-2-(1,3-Benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one
[R-(E)]-6-[2-(1,3-Benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one
2H-Pyran-2-one, 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-, (6R)- [ACD/Index Name]
495-85-2 [RN]
4-Methoxy-6-[b-(3',4'-methylenedioxyphenyl)vinyl]-5,6-dihydro-a-pyrone
More...

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

91701 [DBID]
M832AIJ6HX [DBID]
BRN 0091701 [DBID]
C09952 [DBID]
NCGC00091903-01 [DBID]
NSC 112158 [DBID]
UNII:M832AIJ6HX [DBID]
UNII-M832AIJ6HX [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 223.9±28.8 °C
    Index of Refraction: 1.597
    Molar Refractivity: 71.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.75
    ACD/KOC (pH 5.5): 450.23
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.75
    ACD/KOC (pH 7.4): 450.23
    Polar Surface Area: 54 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 208.2±5.0 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) =  0.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  411.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.27E-007  (Modified Grain method)
        Subcooled liquid VP: 4.35E-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):  8864
           log Kow used: 0.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15272 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.13E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.242E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.34  (KowWin est)
      Log Kaw used:  -5.335  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.675
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2509
       Biowin2 (Non-Linear Model)     :   0.0008
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7073  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6518  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3338
       Biowin6 (MITI Non-Linear Model):   0.0610
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4851
     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):  0.00058 Pa (4.35E-006 mm Hg)
      Log Koa (Koawin est  ): 5.675
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00517 
           Octanol/air (Koa) model:  1.16E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.157 
           Mackay model           :  0.293 
           Octanol/air (Koa) model:  9.29E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 339.2691 E-12 cm3/molecule-sec
          Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.699 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    15.502500 E-17 cm3/molecule-sec
          Half-Life =     0.074 Days (at 7E11 mol/cm3)
          Half-Life =      1.774 Hrs
       Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: 0.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       8583  hours   (357.6 days)
        Half-Life from Model Lake : 9.377E+004  hours   (3907 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0472          0.53         1000       
       Water     53.3            900          1000       
       Soil      46.5            1.8e+003     1000       
       Sediment  0.105           8.1e+003     0          
         Persistence Time: 573 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement