ChemSpider 2D Image | 4-Hydroxy-3,5-dimethoxy-4-(2-oxopropyl)-2,5-cyclohexadien-1-one | C11H14O5

4-Hydroxy-3,5-dimethoxy-4-(2-oxopropyl)-2,5-cyclohexadien-1-one

  • Molecular FormulaC11H14O5
  • Average mass226.226 Da
  • Monoisotopic mass226.084122 Da
  • ChemSpider ID211332

More details:

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

2,5-Cyclohexadien-1-one, 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)- [ACD/Index Name]
4-Hydroxy-3,5-dimethoxy-4-(2-oxopropyl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-dimethoxy-4-(2-oxopropyl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-Hydroxy-3,5-diméthoxy-4-(2-oxopropyl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,6-Dimethoxy-1-acetonylquinol
2215-96-5 [RN]
25265-75-2 [RN]
4-HYDROXY-3,5-DIMETHOXY-4-(2-OXOPROPYL)CYCLOHEXA-2,5-DIEN-1-ONE
4-Hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dienone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477855/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC49647 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 457.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±6.0 kJ/mol
    Flash Point: 181.1±22.2 °C
    Index of Refraction: 1.520
    Molar Refractivity: 55.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.64
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.60
    Polar Surface Area: 73 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 45.0±5.0 dyne/cm
    Molar Volume: 182.7±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) =  -2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-007  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  1e+006
       log Kow used: -2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   3.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.617E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.59  (KowWin est)
  Log Kaw used:  -12.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2251
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4082
   Biowin6 (MITI Non-Linear Model):   0.1667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1562
 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):  0.00105 Pa (7.85E-006 mm Hg)
  Log Koa (Koawin est  ): 10.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.00486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0938 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.28 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6421 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.750000 E-17 cm3/molecule-sec
      Half-Life =     0.655 Days (at 7E11 mol/cm3)
      Half-Life =     15.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.14 (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: -2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.778E+011  hours   (1.157E+010 days)
    Half-Life from Model Lake : 3.031E+012  hours   (1.263E+011 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       4.96e-008       2.57         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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