ChemSpider 2D Image | MFCD02080860 | C20H18O3

MFCD02080860

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID2161784

More details:

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

7-(Benzyloxy)-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-(Benzyloxy)-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-(Benzyloxy)-6-méthyl-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
7-BENZYLOXY-6-METHYL-2,3-DIHYDRO-1H-CYCLOPENTA(C)CHROMEN-4-ONE
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-6-methyl-7-(phenylmethoxy)- [ACD/Index Name]
MFCD02080860
307548-99-8 [RN]
6-methyl-7-(phenylmethoxy)-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
6-methyl-7-phenylmethoxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-(benzyloxy)-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

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

BIM-0001515.P001 [DBID]
CBMicro_001463 [DBID]
EU-0039504 [DBID]
ZINC03893158 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 500.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 216.7±24.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 87.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2969.57
    ACD/KOC (pH 5.5): 10649.99
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2969.57
    ACD/KOC (pH 7.4): 10649.99
    Polar Surface Area: 36 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 53.0±5.0 dyne/cm
    Molar Volume: 244.5±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (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):  0.6295
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -5.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.647
      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)    :   0.4421
   Biowin6 (MITI Non-Linear Model):   0.3065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0030
 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  ): 10.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.696 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  0.466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6133 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 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    :  2.946E+004
      Log Koc:  4.469 

 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 = 3.135 (BCF = 1363)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+004  hours   (811.8 days)
    Half-Life from Model Lake : 2.127E+005  hours   (8863 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000874        0.0254       1000       
   Water     11.9            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  26.1            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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