ChemSpider 2D Image | [3-(3-Methoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid | C21H16O6

[3-(3-Methoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid

  • Molecular FormulaC21H16O6
  • Average mass364.348 Da
  • Monoisotopic mass364.094696 Da
  • ChemSpider ID1408477

More details:

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

[3-(3-Methoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid [ACD/IUPAC Name]
[3-(3-Methoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]essigsäure [German] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-6-acetic acid, 3-(3-methoxyphenyl)-5-methyl-7-oxo- [ACD/Index Name]
Acide [3-(3-méthoxyphényl)-5-méthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl]acétique [French] [ACD/IUPAC Name]
[3-(3-Methoxy-phenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]-acetic acid
2-[3-(3-methoxyphenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid
2-[6-(3-methoxyphenyl)-4-methyl-2-oxofurano[3,2-g]chromen-3-yl]acetic acid
664366-21-6 [RN]
7H-Furo[3,2-g][1]benzopyran-6-acetic acid,3-(3-methoxyphenyl)-5-methyl-7-oxo-
AC1LXCB8
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 322.9±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 17.42
    ACD/KOC (pH 5.5): 86.03
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.94
    Polar Surface Area: 86 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 271.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3.41E-010 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):  2.941
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9529
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8407  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4561
   Biowin6 (MITI Non-Linear Model):   0.1443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5716
 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):  4.55E-008 Pa (3.41E-010 mm Hg)
  Log Koa (Koawin est  ): 15.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66 
       Octanol/air (Koa) model:  1.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0461 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6583
      Log Koc:  3.818 

 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: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+010  hours   (8.286E+008 days)
    Half-Life from Model Lake : 2.169E+011  hours   (9.039E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00357         0.273        1000       
   Water     16.3            360          1000       
   Soil      80.1            720          1000       
   Sediment  3.6             3.24e+003    0          
     Persistence Time: 742 hr

    Click to predict properties on the Chemicalize site


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