ChemSpider 2D Image | 3-(3-Ethoxy-4-methoxybenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione | C19H22O6

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

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID620860

More details:






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

1,5-Dioxaspiro[5.5]undecane-2,4-dione, 3-[(3-ethoxy-4-methoxyphenyl)methylene]- [ACD/Index Name]
3-(3-Ethoxy-4-methoxybenzyliden)-1,5-dioxaspiro[5.5]undecan-2,4-dion [German] [ACD/IUPAC Name]
3-(3-Ethoxy-4-methoxybenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione [ACD/IUPAC Name]
3-(3-Éthoxy-4-méthoxybenzylidène)-1,5-dioxaspiro[5.5]undécane-2,4-dione [French] [ACD/IUPAC Name]
3-(3-Ethoxy-4-methoxy-benzylidene)-1,5-dioxa-spiro[5.5]undecane-2,4-dione
3-[(3-ethoxy-4-methoxyphenyl)methylene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
3-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
354531-89-8 [RN]
9-[(3-ETHOXY-4-METHOXYPHENYL)METHYLIDENE]-7,11-DIOXASPIRO[5.5]UNDECANE-8,10-DIONE

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

A2978/0125526 [DBID]
ZINC00103935 [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: 605.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 266.7±31.5 °C
    Index of Refraction: 1.563
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.67
    ACD/KOC (pH 5.5): 876.55
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.67
    ACD/KOC (pH 7.4): 876.55
    Polar Surface Area: 71 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 49.6±5.0 dyne/cm
    Molar Volume: 276.5±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) =  8.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  507.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
        Subcooled liquid VP: 1.79E-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):  0.0005081
           log Kow used: 8.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.2422 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.74E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.144E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.32  (KowWin est)
      Log Kaw used:  -9.148  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.468
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0109
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3858  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8067  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0069
       Biowin6 (MITI Non-Linear Model):   0.9243
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1086
     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):  2.39E-006 Pa (1.79E-008 mm Hg)
      Log Koa (Koawin est  ): 17.468
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.26 
           Octanol/air (Koa) model:  7.21E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.978 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.2015 E-12 cm3/molecule-sec
          Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.041 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): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1364
          Log Koc:  3.135 
    
     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 = 2.997 (BCF = 993.9)
           log Kow used: 8.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.262E+007  hours   (2.609E+006 days)
        Half-Life from Model Lake : 6.832E+008  hours   (2.847E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.03  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.25  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       0.00361         4.15         1000       
       Water     1.61            900          1000       
       Soil      39.5            1.8e+003     1000       
       Sediment  58.9            8.1e+003     0          
         Persistence Time: 4.02e+003 hr
    
    
    
    
                        

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