ChemSpider 2D Image | 7-Methyl-9-(2-oxo-2-phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C21H18O4

7-Methyl-9-(2-oxo-2-phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID2162785

More details:






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

7-Methyl-9-(2-oxo-2-phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-Methyl-9-(2-oxo-2-phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-Méthyl-9-(2-oxo-2-phényléthoxy)-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-methyl-9-(2-oxo-2-phenylethoxy)- [ACD/Index Name]
11-methyl-13-(2-oxo-2-phenylethoxy)-8-oxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10,12-tetraen-7-one
307549-58-2 [RN]
7-methyl-9-(2-oxo-2-phenylethoxy)-1,2,3-trihydrocyclopenta[2,1-c]chromen-4-one
7-methyl-9-(2-oxo-2-phenylethoxy)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
7-methyl-9-phenacyloxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
MFCD01879282

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

BIM-0004477.P001 [DBID]
CBMicro_004356 [DBID]
ZINC04387737 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 565.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 250.0±30.2 °C
Index of Refraction: 1.635
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1085.79
ACD/KOC (pH 5.5): 5183.05
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1085.79
ACD/KOC (pH 7.4): 5183.05
Polar Surface Area: 53 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 257.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-010  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  2.362
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0840
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5817
   Biowin6 (MITI Non-Linear Model):   0.4408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3616
 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):  6.56E-006 Pa (4.92E-008 mm Hg)
  Log Koa (Koawin est  ): 11.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9941 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 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): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4974
      Log Koc:  3.697 

 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 = 1.627 (BCF = 42.39)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+006  hours   (7.253E+004 days)
    Half-Life from Model Lake : 1.899E+007  hours   (7.913E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00109         0.0254       1000       
   Water     16.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.12            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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