ChemSpider 2D Image | MFCD01995489 | C18H16O3

MFCD01995489

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID652628

More details:

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

4H-1-Benzopyran-4-one, 7-ethoxy-2-methyl-3-phenyl- [ACD/Index Name]
7-(ethyloxy)-2-methyl-3-phenyl-4H-chromen-4-one
7-Ethoxy-2-methyl-3-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Ethoxy-2-methyl-3-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
7-Éthoxy-2-méthyl-3-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
MFCD01995489
315233-58-0 [RN]
7-ethoxy-2-methyl-3-phenylchromen-4-one

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

AF-399/14945568 [DBID]
ZINC00189891 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 438.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 210.6±15.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 80.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 686.35
    ACD/KOC (pH 5.5): 3732.53
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 686.35
    ACD/KOC (pH 7.4): 3732.53
    Polar Surface Area: 36 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 237.8±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-007  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  1.783
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27145 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 :   4.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.620E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -6.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0128
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5024
   Biowin6 (MITI Non-Linear Model):   0.3410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1218
 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):  0.000805 Pa (6.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  0.0577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.8094 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3269
      Log Koc:  3.514 

 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 = 2.023 (BCF = 105.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+005  hours   (9199 days)
    Half-Life from Model Lake : 2.409E+006  hours   (1.004E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00855         0.291        1000       
   Water     13.3            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  13.4            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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