ChemSpider 2D Image | (+)-dihydromethysticin | C15H16O5

(+)-dihydromethysticin

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID79667

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-dihydromethysticin
(6S)-6-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6S)-6-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(6S)-6-[2-(1,3-Benzodioxol-5-yl)éthyl]-4-méthoxy-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
(6S)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one
(6S)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
19902-91-1 [RN]
2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)- [ACD/Index Name]
7,8-Dihydromethysticin
dihydromethysticin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91699 [DBID]
C09926 [DBID]
NSC 112159 [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: 476.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 214.1±28.8 °C
Index of Refraction: 1.576
Molar Refractivity: 71.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.17
ACD/KOC (pH 5.5): 454.04
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.17
ACD/KOC (pH 7.4): 454.04
Polar Surface Area: 54 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 214.9±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-007  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  5656
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6953.9 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 :   1.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2519
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.1203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2861
 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):  0.000709 Pa (5.32E-006 mm Hg)
  Log Koa (Koawin est  ): 5.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00423 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.5514 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.876 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.327499 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.794 Hrs
   Fraction sorbed to airborne particulates (phi): 0.193 (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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6200  hours   (258.3 days)
    Half-Life from Model Lake : 6.778E+004  hours   (2824 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0494          0.551        1000       
   Water     52.7            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 575 hr

Click to predict properties on the Chemicalize site


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