ChemSpider 2D Image | 3-(4-Chloro-phenoxy)-7-hydroxy-chromen-4-one | C15H9ClO4

3-(4-Chloro-phenoxy)-7-hydroxy-chromen-4-one

  • Molecular FormulaC15H9ClO4
  • Average mass288.683 Da
  • Monoisotopic mass288.018921 Da
  • ChemSpider ID4542136

More details:

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

137987-94-1 [RN]
3-(4-Chlorophenoxy)-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Chlorophénoxy)-7-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-Chloro-phenoxy)-7-hydroxy-chromen-4-one
3-(4-Chlorphenoxy)-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(4-chlorophenoxy)-7-hydroxy- [ACD/Index Name]
3-(4-chlorophenoxy)-7-hydroxy-4h-1-benzopyran-4-on
3-(4-Chlorophenoxy)-7-hydroxy-4H-1-benzopyran-4-one
3-(4-chlorophenoxy)-7-hydroxychromen-4-one
MFCD00525545 [MDL number]

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

BRN 5440727 [DBID]
EU-0036450 [DBID]
ZINC00178184 [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: 456.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 230.0±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 245.19
    ACD/KOC (pH 5.5): 1755.69
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 43.43
    ACD/KOC (pH 7.4): 311.00
    Polar Surface Area: 56 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 195.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  99.28
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.078 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 :   1.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.673E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8141
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4956
   Biowin6 (MITI Non-Linear Model):   0.2331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2629
 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):  4.95E-005 Pa (3.71E-007 mm Hg)
  Log Koa (Koawin est  ): 12.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.687 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5550 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 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): 0.758 (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 = 0.929 (BCF = 8.484)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.588E+007  hours   (2.745E+006 days)
    Half-Life from Model Lake : 7.187E+008  hours   (2.995E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000438        0.946        1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.45            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement