ChemSpider 2D Image | 7-Phenethyloxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one | C20H18O3

7-Phenethyloxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID648495

More details:

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

7-(2-Phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-(2-Phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-(2-Phényléthoxy)-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
7-Phenethyloxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-(2-phenylethoxy)- [ACD/Index Name]
324055-71-2 [RN]
7-(2-phenylethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-[(2-phenylethyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

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

AG-690/12405504 [DBID]
BAS 00890367 [DBID]
BIM-0026054.P001 [DBID]
CBMicro_026208 [DBID]
EU-0009366 [DBID]
ZINC00180679 [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: 517.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 224.4±24.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 87.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1575.85
    ACD/KOC (pH 5.5): 6766.74
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1575.85
    ACD/KOC (pH 7.4): 6766.74
    Polar Surface Area: 36 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 244.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  0.703
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.906E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -5.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0905
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4583
   Biowin6 (MITI Non-Linear Model):   0.3603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1849
 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):  4.73E-005 Pa (3.55E-007 mm Hg)
  Log Koa (Koawin est  ): 10.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  0.00789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.696 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  0.387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3474 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 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): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.219E+004
      Log Koc:  4.508 

 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 = 3.091 (BCF = 1234)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+004  hours   (674.6 days)
    Half-Life from Model Lake : 1.768E+005  hours   (7366 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000899        0.0254       1000       
   Water     12.4            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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