ChemSpider 2D Image | 2',4'-Dihydroxy-2-(3',4'-dimethoxyphenyl)acetophenone | C16H16O5

2',4'-Dihydroxy-2-(3',4'-dimethoxyphenyl)acetophenone

  • Molecular FormulaC16H16O5
  • Average mass288.295 Da
  • Monoisotopic mass288.099762 Da
  • ChemSpider ID600421

More details:

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

1-(2,4-Dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethanone [ACD/IUPAC Name]
1-(2,4-Dihydroxyphényl)-2-(3,4-diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
2',4'-Dihydroxy-2-(3',4'-dimethoxyphenyl)acetophenone
24126-98-5 [RN]
Ethanone, 1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)- [ACD/Index Name]
MFCD00597841 [MDL number]
[24126-98-5] [RN]
1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethan-1-one
1-(2,4-Dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000110384 [DBID]
SMR000106314 [DBID]
ZINC00058163 [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: 483.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 179.5±19.4 °C
    Index of Refraction: 1.604
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.64
    ACD/KOC (pH 5.5): 1531.21
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 99.74
    ACD/KOC (pH 7.4): 768.81
    Polar Surface Area: 76 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 226.5±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 4.91E-008 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):  203.7
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1970.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -11.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1672
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4855
   Biowin6 (MITI Non-Linear Model):   0.3304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1082
 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):  6.55E-006 Pa (4.91E-008 mm Hg)
  Log Koa (Koawin est  ): 14.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6397 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2696
      Log Koc:  3.431 

 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 = 0.649 (BCF = 4.458)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.63E+010  hours   (1.096E+009 days)
    Half-Life from Model Lake : 2.869E+011  hours   (1.195E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       6.83e-006       1.27         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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