ChemSpider 2D Image | 7-Hydroxy-3-(4-propyl-phenoxy)-chromen-4-one | C18H16O4

7-Hydroxy-3-(4-propyl-phenoxy)-chromen-4-one

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID4537103

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-propylphenoxy)- [ACD/Index Name]
7-Hydroxy-3-(4-propylphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-propylphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-propylphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxy-3-(4-propyl-phenoxy)-chromen-4-one
MFCD00704188 [MDL number]
201284-84-6 [RN]
7-hydroxy-3-(4-propylphenoxy)chromen-4-one
7-HYDROXY-3-(4-PROPYL-PHENOXY)CHROMEN-4-ONE
AC1NTZWG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0039309 [DBID]
ZINC00044298 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 458.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 167.5±22.2 °C
    Index of Refraction: 1.625
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 531.72
    ACD/KOC (pH 5.5): 3060.75
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 102.21
    ACD/KOC (pH 7.4): 588.36
    Polar Surface Area: 56 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 232.3±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  15.73
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.213E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -8.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0476
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4608
   Biowin6 (MITI Non-Linear Model):   0.2957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0360
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  1.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0199 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5787
      Log Koc:  3.762 

 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 = 1.610 (BCF = 40.74)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+007  hours   (1.058E+006 days)
    Half-Life from Model Lake : 2.769E+008  hours   (1.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00241         0.937        1000       
   Water     11.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.25            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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