ChemSpider 2D Image | [(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy](phenyl)acetic acid | C21H18O5

[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy](phenyl)acetic acid

  • Molecular FormulaC21H18O5
  • Average mass350.365 Da
  • Monoisotopic mass350.115417 Da
  • ChemSpider ID3059851

More details:






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

[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy](phenyl)acetic acid [ACD/IUPAC Name]
[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy](phenyl)essigsäure [German] [ACD/IUPAC Name]
Acide [(7-méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-9-yl)oxy](phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(1,2,3,4-tetrahydro-7-methyl-4-oxobenzo[b]cyclopenta[d]pyran-9-yl)oxy]- [ACD/Index Name]
(7-Methyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-9-yloxy)-phenyl-acetic acid
2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)-2-phenylacetic acid
2-(7-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-9-yloxy))-2-phenylacetic acid
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-2-phenylacetic acid
500204-21-7 [RN]
MFCD03266680

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 586.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 212.1±23.6 °C
    Index of Refraction: 1.655
    Molar Refractivity: 93.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 1.47
    ACD/KOC (pH 5.5): 7.57
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 63.0±5.0 dyne/cm
    Molar Volume: 255.5±5.0 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) =  4.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  531.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
        Subcooled liquid VP: 4.43E-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):  4.28
           log Kow used: 4.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3364 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.77E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.231E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.16  (KowWin est)
      Log Kaw used:  -9.946  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.106
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1423
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8187  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9702  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5383
       Biowin6 (MITI Non-Linear Model):   0.3623
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2242
     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):  5.91E-007 Pa (4.43E-009 mm Hg)
      Log Koa (Koawin est  ): 14.106
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.08 
           Octanol/air (Koa) model:  31.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 180.9650 E-12 cm3/molecule-sec
          Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.709 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
          Half-Life =     0.001 Days (at 7E11 mol/cm3)
          Half-Life =      1.550 Min
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2580
          Log Koc:  3.412 
    
     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: 4.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.956E+008  hours   (1.648E+007 days)
        Half-Life from Model Lake : 4.316E+009  hours   (1.798E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              37.86  percent
        Total biodegradation:        0.38  percent
        Total sludge adsorption:    37.48  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       0.00216         0.0254       1000       
       Water     22.3            360          1000       
       Soil      73.7            720          1000       
       Sediment  4.02            3.24e+003    0          
         Persistence Time: 510 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement