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ChemSpider 2D Image | 3-(3,4-Dimethoxybenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione | C18H20O6

3-(3,4-Dimethoxybenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione

  • Molecular FormulaC18H20O6
  • Average mass332.348 Da
  • Monoisotopic mass332.125977 Da
  • ChemSpider ID2617642

More details:

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

1,5-Dioxaspiro[5.5]undecane-2,4-dione, 3-[(3,4-dimethoxyphenyl)methylene]- [ACD/Index Name]
3-(3,4-Dimethoxybenzyliden)-1,5-dioxaspiro[5.5]undecan-2,4-dion [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxybenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione [ACD/IUPAC Name]
3-(3,4-Diméthoxybenzylidène)-1,5-dioxaspiro[5.5]undécane-2,4-dione [French] [ACD/IUPAC Name]
3-(3,4-Dimethoxy-benzylidene)-1,5-dioxa-spiro[5.5]undecane-2,4-dione
3-[(3,4-dimethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
354531-88-7 [RN]
9-[(3,4-DIMETHOXYPHENYL)METHYLIDENE]-7,11-DIOXASPIRO[5.5]UNDECANE-8,10-DIONE

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

ChemDiv3_004100 [DBID]
ZINC00087827 [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: 600.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 266.2±31.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 85.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.61
    ACD/KOC (pH 5.5): 510.51
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.61
    ACD/KOC (pH 7.4): 510.51
    Polar Surface Area: 71 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 260.3±5.0 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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.00162
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0176
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9992
   Biowin6 (MITI Non-Linear Model):   0.9226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  4.69E-006 Pa (3.52E-008 mm Hg)
  Log Koa (Koawin est  ): 17.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.639 
       Octanol/air (Koa) model:  3.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8577 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.482 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  739.7
      Log Koc:  2.869 

 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 = 3.670 (BCF = 4679)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.148E+007  hours   (3.395E+006 days)
    Half-Life from Model Lake : 8.889E+008  hours   (3.704E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00143         4.55         1000       
   Water     1.62            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.4            8.1e+003     0          
     Persistence Time: 4.05e+003 hr

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