ChemSpider 2D Image | MFCD02081025 | C21H20O3

MFCD02081025

  • Molecular FormulaC21H20O3
  • Average mass320.382 Da
  • Monoisotopic mass320.141235 Da
  • ChemSpider ID3415733

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

7-METHYL-9-(3-METHYL-BENZYLOXY)-2,3-DIHYDRO-1H-CYCLOPENTA(C)CHROMEN-4-ONE
7-Methyl-9-[(3-methylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-Methyl-9-[(3-methylbenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-Méthyl-9-[(3-méthylbenzyl)oxy]-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-[(3-methylphenyl)methoxy]- [ACD/Index Name]
MFCD02081025
11-methyl-13-[(3-methylphenyl)methoxy]-8-oxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10,12-tetraen-7-one
307549-61-7 [RN]
7-methyl-9-[(3-methylphenyl)methoxy]-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
7-methyl-9-[(3-methylphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/14575028 [DBID]
ZINC04086352 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 231.1±24.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3933.65
    ACD/KOC (pH 5.5): 13024.14
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3933.65
    ACD/KOC (pH 7.4): 13024.14
    Polar Surface Area: 36 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 260.2±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-007 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):  0.1774
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.935E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -5.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0104
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4337
   Biowin6 (MITI Non-Linear Model):   0.2622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4975
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 11.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.035 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.4255 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 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): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.673E+004
      Log Koc:  4.670 

 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 = 3.556 (BCF = 3598)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+004  hours   (751.6 days)
    Half-Life from Model Lake : 1.969E+005  hours   (8206 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000638        0.0254       1000       
   Water     7.03            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  47.6            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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