ChemSpider 2D Image | 2,2'-Oxybis[1-(2,5-dimethoxy-4-methylphenyl)ethanone] | C22H26O7

2,2'-Oxybis[1-(2,5-dimethoxy-4-methylphenyl)ethanone]

  • Molecular FormulaC22H26O7
  • Average mass402.438 Da
  • Monoisotopic mass402.167847 Da
  • ChemSpider ID6510680

More details:

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

2,2'-Oxybis[1-(2,5-dimethoxy-4-methylphenyl)ethanon] [German] [ACD/IUPAC Name]
2,2'-Oxybis[1-(2,5-dimethoxy-4-methylphenyl)ethanone] [ACD/IUPAC Name]
2,2'-Oxybis[1-(2,5-diméthoxy-4-méthylphényl)éthanone] [French] [ACD/IUPAC Name]
Ethanone, 2,2'-oxybis[1-(2,5-dimethoxy-4-methylphenyl)- [ACD/Index Name]
1-(2,5-dimethoxy-4-methylphenyl)-2-[2-(2,5-dimethoxy-4-methylphenyl)-2-oxoethoxy]ethanone
501910-08-3 [RN]
AC1P1FUD
AGN-PC-0M9OOL
MolPort-003-819-660
VHEDYJLUHIJHSL-UHFFFAOYSA-N

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

AK-249/36783024 [DBID]
ZINC07078423 [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: 567.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 245.9±30.2 °C
    Index of Refraction: 1.536
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 542.70
    ACD/KOC (pH 5.5): 3155.01
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 542.70
    ACD/KOC (pH 7.4): 3155.01
    Polar Surface Area: 80 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 348.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-010  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  5.833
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   1.04E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8592
   Biowin2 (Non-Linear Model)     :   0.9571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8740  (months      )
   Biowin4 (Primary Survey Model) :   3.3843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7490
   Biowin6 (MITI Non-Linear Model):   0.4476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8845
 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):  5.75E-006 Pa (4.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  780 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6705 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878
      Log Koc:  2.944 

 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 = 0.899 (BCF = 7.923)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+011  hours   (4.293E+009 days)
    Half-Life from Model Lake : 1.124E+012  hours   (4.683E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       1.66e-006       2.55         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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