ChemSpider 2D Image | 4-Methoxy-2-[(2E)-1-methoxy-3-phenyl-2-propen-1-ylidene]-4-cyclopentene-1,3-dione | C16H14O4

4-Methoxy-2-[(2E)-1-methoxy-3-phenyl-2-propen-1-ylidene]-4-cyclopentene-1,3-dione

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID10297680

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4-Methoxy-2-[(2E)-1-methoxy-3-phenyl-2-propen-1-yliden]-4-cyclopenten-1,3-dion [German] [ACD/IUPAC Name]
(2Z)-4-Methoxy-2-[(2E)-1-methoxy-3-phenyl-2-propen-1-ylidene]-4-cyclopentene-1,3-dione [ACD/IUPAC Name]
(2Z)-4-Méthoxy-2-[(2E)-1-méthoxy-3-phényl-2-propén-1-ylidène]-4-cyclopentène-1,3-dione [French] [ACD/IUPAC Name]
19956-54-8 [RN]
4-Cyclopentene-1,3-dione, 4-methoxy-2-[(2E)-1-methoxy-3-phenyl-2-propen-1-ylidene]-, (2Z)- [ACD/Index Name]
4-Methoxy-2-[(2E)-1-methoxy-3-phenyl-2-propen-1-ylidene]-4-cyclopentene-1,3-dione
[19956-54-8] [RN]
Methyllucidone
MFCD20260386

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 514.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 231.0±30.2 °C
    Index of Refraction: 1.581
    Molar Refractivity: 73.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.84
    ACD/KOC (pH 5.5): 336.88
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.84
    ACD/KOC (pH 7.4): 336.88
    Polar Surface Area: 53 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 46.3±5.0 dyne/cm
    Molar Volume: 221.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-007  (Modified Grain method)
    Subcooled liquid VP: 7.41E-006 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):  268.2
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2520.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.702E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -9.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0659
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2069
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1009
 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):  0.000988 Pa (7.41E-006 mm Hg)
  Log Koa (Koawin est  ): 11.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0988 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7362 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.185 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.475002 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.355 Min
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.951 (BCF = 8.943)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+008  hours   (9.527E+006 days)
    Half-Life from Model Lake : 2.494E+009  hours   (1.039E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       4.35e-005       0.493        1000       
   Water     20.7            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0952          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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