ChemSpider 2D Image | 1,3-Bis(4-methoxy-2,6-dimethylphenyl)-1,3-propanedione | C21H24O4

1,3-Bis(4-methoxy-2,6-dimethylphenyl)-1,3-propanedione

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID718162

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

1,3-Bis(4-methoxy-2,6-dimethylphenyl)-1,3-propandion [German] [ACD/IUPAC Name]
1,3-Bis(4-methoxy-2,6-dimethylphenyl)-1,3-propanedione [ACD/IUPAC Name]
1,3-Bis(4-méthoxy-2,6-diméthylphényl)-1,3-propanedione [French] [ACD/IUPAC Name]
1,3-Propanedione, 1,3-bis(4-methoxy-2,6-dimethylphenyl)- [ACD/Index Name]
1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione
95002-36-1 [RN]
AC1LGISY
AGN-PC-0JWKL7
CHEMBL1315704
cid_822107
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/42301633 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 516.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 225.8±30.2 °C
    Index of Refraction: 1.549
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2039.11
    ACD/KOC (pH 5.5): 8137.54
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2037.66
    ACD/KOC (pH 7.4): 8131.76
    Polar Surface Area: 53 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 310.0±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  0.4948
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -9.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0816
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9863  (months      )
   Biowin4 (Primary Survey Model) :   3.1923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5743
   Biowin6 (MITI Non-Linear Model):   0.3075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5936
 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):  8.97E-005 Pa (6.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  65.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7286 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
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1271
      Log Koc:  3.104 

 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 = 2.207 (BCF = 160.9)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+008  hours   (6.639E+006 days)
    Half-Life from Model Lake : 1.738E+009  hours   (7.242E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       7.2e-005        1.27         1000       
   Water     6.64            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 3.36e+003 hr

    Click to predict properties on the Chemicalize site


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