ChemSpider 2D Image | 3-[5,9-Dimethyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid | C23H20O5

3-[5,9-Dimethyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid

  • Molecular FormulaC23H20O5
  • Average mass376.402 Da
  • Monoisotopic mass376.131073 Da
  • ChemSpider ID1395947

More details:

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

3-[5,9-Dimethyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid [ACD/IUPAC Name]
3-[5,9-Dimethyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propansäure [German] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-6-propanoic acid, 5,9-dimethyl-3-(4-methylphenyl)-7-oxo- [ACD/Index Name]
Acide 3-[5,9-diméthyl-3-(4-méthylphényl)-7-oxo-7H-furo[3,2-g]chromén-6-yl]propanoïque [French] [ACD/IUPAC Name]
3-(5,9-Dimethyl-7-oxo-3-p-tolyl-7H-furo[3,2-g]chromen-6-yl)-propionic acid
3-[4,9-dimethyl-6-(4-methylphenyl)-2-oxofurano[3,2-g]chromen-3-yl]propanoic acid
3-[5,9-dimethyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid
859863-15-3 [RN]
MFCD05673929

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 323.8±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 253.63
    ACD/KOC (pH 5.5): 853.16
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 4.08
    ACD/KOC (pH 7.4): 13.71
    Polar Surface Area: 77 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 296.5±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.1288
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9246
   Biowin2 (Non-Linear Model)     :   0.9718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.0727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1490
 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):  2.33E-008 Pa (1.75E-010 mm Hg)
  Log Koa (Koawin est  ): 15.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  2.26E+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 = 106.4182 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 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    :  4.663E+004
      Log Koc:  4.669 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.424E+008  hours   (3.093E+007 days)
    Half-Life from Model Lake : 8.099E+009  hours   (3.375E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0054          0.275        1000       
   Water     5.26            900          1000       
   Soil      41.2            1.8e+003     1000       
   Sediment  53.5            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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