ChemSpider 2D Image | MFCD02059183 | C22H20O5

MFCD02059183

  • Molecular FormulaC22H20O5
  • Average mass364.391 Da
  • Monoisotopic mass364.131073 Da
  • ChemSpider ID852675

More details:

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

7-[2-(4-Methoxy-phenyl)-2-oxo-ethoxy]-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-[2-(4-Methoxyphenyl)-2-oxoethoxy]-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-[2-(4-Methoxyphenyl)-2-oxoethoxy]-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-[2-(4-Méthoxyphényl)-2-oxoéthoxy]-6-méthyl-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-methyl- [ACD/Index Name]
MFCD02059183
11-[2-(4-methoxyphenyl)-2-oxoethoxy]-10-methyl-8-oxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10,12-tetraen-7-one
374760-75-5 [RN]
7-(2-(4-MEO-PH)-2-OXO-ETHOXY)-6-METHYL-2,3-DIHYDRO-1H-CYCLOPENTA(C)CHROMEN-4-ONE
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-methyl-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000595278 [DBID]
SMR000149801 [DBID]
ZINC00630261 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 338.3±18.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 98.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 600.56
    ACD/KOC (pH 5.5): 3392.30
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 600.56
    ACD/KOC (pH 7.4): 3392.30
    Polar Surface Area: 62 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 55.8±5.0 dyne/cm
    Molar Volume: 279.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  1.327
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.794E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -8.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0736
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6798
   Biowin6 (MITI Non-Linear Model):   0.5293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3859
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  2.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.7763 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3615
      Log Koc:  3.558 

 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 = 1.690 (BCF = 48.93)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.07E+007  hours   (1.279E+006 days)
    Half-Life from Model Lake :  3.35E+008  hours   (1.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00105         0.0254       1000       
   Water     16.4            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  6.01            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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