ChemSpider 2D Image | 2-(Ethoxymethyl)-3,5-dihydroxy-4H-pyran-4-one | C8H10O5

2-(Ethoxymethyl)-3,5-dihydroxy-4H-pyran-4-one

  • Molecular FormulaC8H10O5
  • Average mass186.162 Da
  • Monoisotopic mass186.052826 Da
  • ChemSpider ID2340027

More details:

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

2-(Ethoxymethyl)-3,5-dihydroxy-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-(Ethoxymethyl)-3,5-dihydroxy-4H-pyran-4-one [ACD/IUPAC Name]
2-(Éthoxyméthyl)-3,5-dihydroxy-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-(ethoxymethyl)-3,5-dihydroxy- [ACD/Index Name]
112242-42-9 [RN]
2-Ethoxymethylene-3,5-dihydroxypyrone
Argutone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 361.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.2±6.0 kJ/mol
Flash Point: 149.6±21.4 °C
Index of Refraction: 1.579
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.51
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.64
Polar Surface Area: 76 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 129.0±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-008  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  3.315e+005
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10715 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 :   2.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.742E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -5.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2885
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0679  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7963  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7067
   Biowin6 (MITI Non-Linear Model):   0.6650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0941
 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):  0.000102 Pa (7.64E-007 mm Hg)
  Log Koa (Koawin est  ): 4.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  2.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.515 
       Mackay model           :  0.702 
       Octanol/air (Koa) model:  1.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0658 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.989 Hrs
   Fraction sorbed to airborne particulates (phi): 0.609 (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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+004  hours   (1128 days)
    Half-Life from Model Lake : 2.955E+005  hours   (1.231E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.149           1.22         1000       
   Water     46.6            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0853          3.24e+003    0          
     Persistence Time: 365 hr

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