ChemSpider 2D Image | 7-Hydroxy-3-(4-hydroxyphenoxy)-4H-chromen-4-one | C15H10O5

7-Hydroxy-3-(4-hydroxyphenoxy)-4H-chromen-4-one

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4539420

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

4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenoxy)- [ACD/Index Name]
7-Hydroxy-3-(4-hydroxyphenoxy)-4H-1-benzopyran-4-one
7-Hydroxy-3-(4-hydroxyphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-hydroxyphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-hydroxyphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
196928-53-7 [RN]
7-hydroxy-3-(4-hydroxyphenoxy)chromen-4-one
7-Hydroxy-3-(4-hydroxy-phenoxy)-chromen-4-one
AB00682064-01
AC1NU6CK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00077830 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 494.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 192.1±22.2 °C
    Index of Refraction: 1.696
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.19
    ACD/KOC (pH 5.5): 565.47
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 10.02
    ACD/KOC (pH 7.4): 112.88
    Polar Surface Area: 76 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 181.4±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-008 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):  1156
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1039.9 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 :   2.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -13.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1212
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6085
   Biowin6 (MITI Non-Linear Model):   0.5123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2201
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 15.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  340 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6950 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1624
      Log Koc:  3.211 

 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 = 0.063 (BCF = 1.155)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.54E+011  hours   (1.892E+010 days)
    Half-Life from Model Lake : 4.953E+012  hours   (2.064E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       7.78e-007       0.945        1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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