ChemSpider 2D Image | 5-{[5-(2-Methoxyphenyl)-2-furyl]methylene}-2,2-dimethyl-1,3-dioxane-4,6-dione | C18H16O6

5-{[5-(2-Methoxyphenyl)-2-furyl]methylene}-2,2-dimethyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC18H16O6
  • Average mass328.316 Da
  • Monoisotopic mass328.094696 Da
  • ChemSpider ID650491

More details:

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

1,3-Dioxane-4,6-dione, 5-[[5-(2-methoxyphenyl)-2-furanyl]methylene]-2,2-dimethyl- [ACD/Index Name]
5-{[5-(2-Methoxyphenyl)-2-furyl]methylen}-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-{[5-(2-Methoxyphenyl)-2-furyl]methylene}-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-{[5-(2-Méthoxyphényl)-2-furyl]méthylène}-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
374549-87-8 [RN]
5-[[5-(2-METHOXYPHENYL)FURAN-2-YL]METHYLIDENE]-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE
5-[5-(2-Methoxy-phenyl)-furan-2-ylmethylene]-2,2-dimethyl-[1,3]dioxane-4,6-dione
5-{[5-(2-methoxyphenyl)furan-2-yl]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
MFCD01957300

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

ZINC00184138 [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: 546.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.2±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.58
ACD/KOC (pH 5.5): 577.18
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.58
ACD/KOC (pH 7.4): 577.18
Polar Surface Area: 75 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 259.8±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) =  8.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.001136
       log Kow used: 8.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.404E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.04  (KowWin est)
  Log Kaw used:  -9.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8876
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7424
   Biowin6 (MITI Non-Linear Model):   0.6151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1388
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 17.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  3.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3196 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2632
      Log Koc:  3.420 

 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 = 3.384 (BCF = 2422)
       log Kow used: 8.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.43E+007  hours   (2.679E+006 days)
    Half-Life from Model Lake : 7.014E+008  hours   (2.923E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00342         2.27         1000       
   Water     1.63            900          1000       
   Soil      39              1.8e+003     1000       
   Sediment  59.3            8.1e+003     0          
     Persistence Time: 3.96e+003 hr

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