ChemSpider 2D Image | 2,2'-[(4-Methoxyphenyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione) | C24H30O5

2,2'-[(4-Methoxyphenyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione)

  • Molecular FormulaC24H30O5
  • Average mass398.492 Da
  • Monoisotopic mass398.209320 Da
  • ChemSpider ID297174

More details:

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

1,3-Cyclohexanedione, 2,2'-[(4-methoxyphenyl)methylene]bis[5,5-dimethyl- [ACD/Index Name]
2,2'-[(4-Methoxyphenyl)methylen]bis(5,5-dimethyl-1,3-cyclohexandion) [German] [ACD/IUPAC Name]
2,2'-[(4-Methoxyphenyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione) [ACD/IUPAC Name]
2,2'-[(4-Méthoxyphényl)méthylène]bis(5,5-diméthyl-1,3-cyclohexanedione) [French] [ACD/IUPAC Name]
2,2'-[(4-Methoxyphenyl)methylene]bis(5,5-dimethylcyclohexane-1,3-dione)
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)(4-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
19419-24-0 [RN]
2,2'-[(4-methoxyphenyl)methanediyl]bis(5,5-dimethylcyclohexane-1,3-dione)
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(4,4-DIMETHYL-2,6-DIOXO-CYCLOHEXYL)-(4-METHOXYPHENYL)METHYL]-5,5-DIMETHYL-CYCLOHEXANE-1,3-DIONE
More...

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

AG-690/09405039 [DBID]
NSC343982 [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: 568.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 245.1±30.2 °C
    Index of Refraction: 1.529
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 14.50
    ACD/KOC (pH 5.5): 123.25
    ACD/LogD (pH 7.4): 0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.88
    Polar Surface Area: 78 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 351.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-011  (Modified Grain method)
    Subcooled liquid VP: 7.28E-009 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):  0.6372
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.526E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -14.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4039
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6714  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4570
   Biowin6 (MITI Non-Linear Model):   0.1195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4840
 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):  9.71E-007 Pa (7.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  9.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0144 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.268E+004
      Log Koc:  4.630 

 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 = 2.628 (BCF = 424.6)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.658E+012  hours   (3.607E+011 days)
    Half-Life from Model Lake : 9.445E+013  hours   (3.935E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       3.96e-008       4.07         1000       
   Water     3.75            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.67            3.89e+004    0          
     Persistence Time: 8.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement