ChemSpider 2D Image | Yangonin | C15H14O4


  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID4444896
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

2H-Pyran-2-one, 4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]- [ACD/Index Name]
2H-Pyran-2-one, 4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-, (E)-
4-Methoxy-6-[(E)-2-(4-methoxyphenyl)vinyl]-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Methoxy-6-[(E)-2-(4-methoxyphenyl)vinyl]-2H-pyran-2-one [ACD/IUPAC Name]
4-Méthoxy-6-[(E)-2-(4-méthoxyphényl)vinyl]-2H-pyran-2-one [French] [ACD/IUPAC Name]
5-Hydroxy-3-methoxy-7-(p-methoxyphenyl)-2,4,6-heptatrienoic Acid d-Lactone

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

C09980 [DBID]
NCGC00091909-01 [DBID]
NCI60_001788 [DBID]
NSC 212502 [DBID]
NSC112160 [DBID]
NSC212502 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 487.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 219.7±28.8 °C
Index of Refraction: 1.578
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.58
ACD/KOC (pH 5.5): 412.04
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.58
ACD/KOC (pH 7.4): 412.04
Polar Surface Area: 45 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 213.9±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-007  (Modified Grain method)
    MP  (exp database):  156 deg C
    Subcooled liquid VP: 9.78E-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):  816.4
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.865E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -5.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5833
   Biowin2 (Non-Linear Model)     :   0.9037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5427
   Biowin6 (MITI Non-Linear Model):   0.3463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0937
 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):  0.0013 Pa (9.78E-006 mm Hg)
  Log Koa (Koawin est  ): 7.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  2.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0767 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.9849 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.595000 E-17 cm3/molecule-sec
      Half-Life =     0.108 Days (at 7E11 mol/cm3)
      Half-Life =      2.596 Hrs
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.8
      Log Koc:  2.303 

 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 = 0.577 (BCF = 3.773)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9844  hours   (410.2 days)
    Half-Life from Model Lake : 1.075E+005  hours   (4480 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0548          0.813        1000       
   Water     37.8            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 725 hr


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