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

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

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID2617643

More details:

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

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

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

ZINC00076641 [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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