ChemSpider 2D Image | [4-(8-Methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid | C18H14O6

[4-(8-Methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid

  • Molecular FormulaC18H14O6
  • Average mass326.300 Da
  • Monoisotopic mass326.079041 Da
  • ChemSpider ID21372158

More details:

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

[4-(8-Methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid [ACD/IUPAC Name]
[4-(8-Methoxy-2-oxo-2H-chromen-3-yl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
1010924-54-5 [RN]
2-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy)acetic acid
Acetic acid, 2-[4-(8-methoxy-2-oxo-2H-1-benzopyran-3-yl)phenoxy]- [ACD/Index Name]
Acide [4-(8-méthoxy-2-oxo-2H-chromén-3-yl)phénoxy]acétique [French] [ACD/IUPAC Name]
[4-(8-Methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-acetic acid
[4-(8-Methoxy-2-oxo-2H-chromen-3-yl)-phenoxy]-acetic acid
2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid
2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 579.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 215.4±23.6 °C
    Index of Refraction: 1.620
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.37
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 238.4±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  107
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.924 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -11.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1029
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8666  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1457  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7703
   Biowin6 (MITI Non-Linear Model):   0.6570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7556
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  51.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1046 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.8
      Log Koc:  2.434 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+010  hours   (7.691E+008 days)
    Half-Life from Model Lake : 2.014E+011  hours   (8.39E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       9.1e-005        0.838        1000       
   Water     17.8            360          1000       
   Soil      82              720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 763 hr

    Click to predict properties on the Chemicalize site


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