ChemSpider 2D Image | 3-(Allyloxy)-2-(4-methoxyphenyl)-4H-chromen-4-one | C19H16O4

3-(Allyloxy)-2-(4-methoxyphenyl)-4H-chromen-4-one

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID1282963

More details:

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

3-(Allyloxy)-2-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(Allyloxy)-2-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-(Allyloxy)-2-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(4-methoxyphenyl)-3-(2-propen-1-yloxy)- [ACD/Index Name]
2-(4-methoxyphenyl)-3-prop-2-enoxychromen-4-one
2-(4-methoxyphenyl)-3-prop-2-enyloxychromen-4-one

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

ZINC01791353 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 206.9±28.8 °C
Index of Refraction: 1.611
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.09
ACD/KOC (pH 5.5): 1950.00
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.09
ACD/KOC (pH 7.4): 1950.00
Polar Surface Area: 45 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 248.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  7.224
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6883 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 :   1.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -7.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5240
   Biowin2 (Non-Linear Model)     :   0.3196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4386
   Biowin6 (MITI Non-Linear Model):   0.1812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4946
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 10.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.0175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.6970 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.700001 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.731 Min
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  634
      Log Koc:  2.802 

 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 = 1.329 (BCF = 21.31)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.587E+005  hours   (2.328E+004 days)
    Half-Life from Model Lake : 6.096E+006  hours   (2.54E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00991         0.411        1000       
   Water     14.7            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  1.84            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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