ChemSpider 2D Image | MFCD02165364 | C19H18O4

MFCD02165364

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID652578

More details:

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

4H-1-Benzopyran-4-one, 7-methoxy-3-(4-propylphenoxy)- [ACD/Index Name]
7-Methoxy-3-(4-propylphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Methoxy-3-(4-propylphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Méthoxy-3-(4-propylphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-METHOXY-3-(4-PROPYL-PHENOXY)-CHROMEN-4-ONE
MFCD02165364
315233-00-2 [RN]
7-(methyloxy)-3-[(4-propylphenyl)oxy]-4H-chromen-4-one
7-methoxy-3-(4-propylphenoxy)chromen-4-one
AC1LF3OV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14945512 [DBID]
ZINC00189803 [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: 440.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 194.0±28.8 °C
    Index of Refraction: 1.589
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 615.39
    ACD/KOC (pH 5.5): 3452.05
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 615.39
    ACD/KOC (pH 7.4): 3452.05
    Polar Surface Area: 45 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 257.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  1.137
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08605 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 :   2.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -6.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0570
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2416  (months      )
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.3967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0182
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.7095 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.118E+004
      Log Koc:  4.048 

 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 = 2.042 (BCF = 110.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.564E+004  hours   (1902 days)
    Half-Life from Model Lake :  4.98E+005  hours   (2.075E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.02            0.935        1000       
   Water     10.6            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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