ChemSpider 2D Image | 5-Ethoxy-7-methyl-4-phenyl-chromen-2-one | C18H16O3

5-Ethoxy-7-methyl-4-phenyl-chromen-2-one

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID2165915

More details:

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

2H-1-Benzopyran-2-one, 5-ethoxy-7-methyl-4-phenyl- [ACD/Index Name]
5-Ethoxy-7-methyl-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
5-Ethoxy-7-methyl-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
5-Éthoxy-7-méthyl-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
5-Ethoxy-7-methyl-4-phenyl-chromen-2-one
307548-10-3 [RN]
5-ethoxy-7-methyl-4-phenylchromen-2-one
5-ethoxy-7-methyl-4-phenyl-coumarin
AC1MFBGU
AGN-PC-0KMGGT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00872232 [DBID]
MLS000526043 [DBID]
SMR000116517 [DBID]
ZINC03892447 [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: 463.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 199.3±23.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1642.31
    ACD/KOC (pH 5.5): 6969.80
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1642.31
    ACD/KOC (pH 7.4): 6969.80
    Polar Surface Area: 36 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 236.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  13.61
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -5.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1029
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5721
   Biowin6 (MITI Non-Linear Model):   0.4570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2372
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 9.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.000865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.0647 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9903 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.380 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.223E+004
      Log Koc:  4.087 

 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 = 2.067 (BCF = 116.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+004  hours   (1513 days)
    Half-Life from Model Lake : 3.962E+005  hours   (1.651E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.031           0.782        1000       
   Water     17.2            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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