ChemSpider 2D Image | 7-Methyl-9-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C22H20O4

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

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID770699

More details:






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

7-Methyl-9-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-Methyl-9-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-Méthyl-9-[2-(4-méthylphényl)-2-oxoéthoxy]-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-(4-methylphenyl)-2-oxoethoxy]- [ACD/Index Name]
375839-57-9 [RN]
7-Methyl-9-(2-oxo-2-p-tolyl-ethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-methyl-9-[2-(4-methylphenyl)-2-oxoethoxy]-1,2,3-trihydrocyclopenta[2,1-c]chromen-4-one
7-METHYL-9-[2-(4-METHYLPHENYL)-2-OXOETHOXY]-2,3-DIHYDRO-1H-CYCLOPENTA[C]CHROMEN-4-ONE
MFCD02241604

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

ZINC00453335 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 253.2±30.2 °C
Index of Refraction: 1.627
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3008.51
ACD/KOC (pH 5.5): 10749.77
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3008.51
ACD/KOC (pH 7.4): 10749.77
Polar Surface Area: 53 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 273.3±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-010  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.6631
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -7.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5732
   Biowin6 (MITI Non-Linear Model):   0.3880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8561
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 12.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.9928 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 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): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8056
      Log Koc:  3.906 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+006  hours   (6.706E+004 days)
    Half-Life from Model Lake : 1.756E+007  hours   (7.316E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000984        0.0254       1000       
   Water     14.4            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  15.5            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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