ChemSpider 2D Image | 3-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-benzofuro[3,2-g]chromen-3-yl)propanoic acid | C20H20O5

3-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-benzofuro[3,2-g]chromen-3-yl)propanoic acid

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID793573

More details:

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

2H-Benzofuro[3,2-g]-1-benzopyran-3-propanoic acid, 6,7,8,9-tetrahydro-4,11-dimethyl-2-oxo- [ACD/Index Name]
3-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoic acid [ACD/IUPAC Name]
3-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propansäure [German] [ACD/IUPAC Name]
3-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-benzofuro[3,2-g]chromen-3-yl)propanoic acid
777857-61-1 [RN]
Acide 3-(4,11-diméthyl-2-oxo-6,7,8,9-tétrahydro-2H-[1]benzofuro[3,2-g]chromén-3-yl)propanoïque [French] [ACD/IUPAC Name]
3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoic acid
3-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]-benzofuro[3,2-g]chromen-3-yl)propanoic acid
3-(6,10-Dimethyl-8-oxo-1,2,3,4-tetrahydro-8H-9,11-dioxa-benzo[b]fluoren-7-yl)-propionic acid
3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 301.8±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 184.86
    ACD/KOC (pH 5.5): 681.47
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 2.97
    ACD/KOC (pH 7.4): 10.94
    Polar Surface Area: 77 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 261.8±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) =  5.41
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  528.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.62E-011  (Modified Grain method)
        Subcooled liquid VP: 5.17E-009 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):  0.4214
           log Kow used: 5.41 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0467 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.71E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.847E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.41  (KowWin est)
      Log Kaw used:  -9.155  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.565
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9964
       Biowin2 (Non-Linear Model)     :   0.9903
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7272  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7656  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3014
       Biowin6 (MITI Non-Linear Model):   0.1006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2163
     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):  6.89E-007 Pa (5.17E-009 mm Hg)
      Log Koa (Koawin est  ): 14.565
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.35 
           Octanol/air (Koa) model:  90.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 211.7208 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.606 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): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8463
          Log Koc:  3.928 
     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: 5.41 (estimated)
     Volatilization from Water:
        Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.317E+007  hours   (2.632E+006 days)
        Half-Life from Model Lake : 6.891E+008  hours   (2.871E+007 days)
     Removal In Wastewater Treatment:
        Total removal:              87.04  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.30  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       0.00509         0.247        1000       
       Water     7.55            900          1000       
       Soil      51.9            1.8e+003     1000       
       Sediment  40.5            8.1e+003     0          
         Persistence Time: 1.92e+003 hr

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