ChemSpider 2D Image | allixin | C12H18O4

allixin

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID77892

More details:






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

125263-70-9 [RN]
3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one [ACD/IUPAC Name]
3-Hydroxy-5-méthoxy-6-méthyl-2-pentyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl- [ACD/Index Name]
851A356OPF
allixin
2-amyl-3-hydroxy-5-methoxy-6-methyl-pyran-4-one
3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9CI
4H-Pyran-4-one,3-hydroxy-5-methoxy-6-methyl-2-pentyl-
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 378.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 142.7±21.4 °C
Index of Refraction: 1.504
Molar Refractivity: 59.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.74
ACD/KOC (pH 5.5): 365.73
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.39
ACD/KOC (pH 7.4): 360.97
Polar Surface Area: 56 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 201.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  40.47
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -3.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2191
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5197
   Biowin6 (MITI Non-Linear Model):   0.3527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3900
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 6.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  7.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  5.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9466 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.030 Hrs
   Fraction sorbed to airborne particulates (phi): 0.326 (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 = 1.911 (BCF = 81.54)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.67  hours   (1.82 days)
    Half-Life from Model Lake :      602.6  hours   (25.11 days)

 Removal In Wastewater Treatment:
    Total removal:              11.73  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.54  percent
    Total to Air:                1.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           1.62         1000       
   Water     23.5            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.836           3.24e+003    0          
     Persistence Time: 459 hr




                    

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