ChemSpider 2D Image | 3,6-DIHYDROXY-2,4-DIMETHOXYACETOPHENONE | C10H12O5

3,6-DIHYDROXY-2,4-DIMETHOXYACETOPHENONE

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID205677

More details:

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

1-(3,6-Dihydroxy-2,4-dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3,6-Dihydroxy-2,4-dimethoxyphenyl)ethanone [ACD/IUPAC Name]
1-(3,6-Dihydroxy-2,4-diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
3,6-DIHYDROXY-2,4-DIMETHOXYACETOPHENONE
Ethanone, 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)- [ACD/Index Name]
MFCD00053706 [MDL number]
[6962-57-8] [RN]
1-acetyl-3,6-dihydroxy-2,4-dimethoxybenzene
6962-57-8 [RN]
88144-99-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-358/40710351 [DBID]
NSC37417 [DBID]
ZINC00337360 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 425.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 171.2±22.2 °C
    Index of Refraction: 1.557
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.59
    ACD/KOC (pH 5.5): 188.51
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.54
    ACD/KOC (pH 7.4): 187.59
    Polar Surface Area: 76 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 165.8±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  4021
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9496e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-013  atm-m3/mole
   Group Method:   1.09E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.659E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -10.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1488
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7269
   Biowin6 (MITI Non-Linear Model):   0.7376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6275
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0412 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.68
      Log Koc:  1.824 

 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 = -0.662 (BCF = 0.2177)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+009  hours   (7.593E+007 days)
    Half-Life from Model Lake : 1.988E+010  hours   (8.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.38e-006       1.27         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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