ChemSpider 2D Image | 7-[(3-OXOBUTAN-2-YL)OXY]-1H,2H,3H-CYCLOPENTA[C]CHROMEN-4-ONE | C16H16O4

7-[(3-OXOBUTAN-2-YL)OXY]-1H,2H,3H-CYCLOPENTA[C]CHROMEN-4-ONE

  • Molecular FormulaC16H16O4
  • Average mass272.296 Da
  • Monoisotopic mass272.104858 Da
  • ChemSpider ID2068891

More details:

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

314743-56-1 [RN]
7-((3-Oxobutan-2-yl)oxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
7-(1-METHYL-2-OXO-PROPOXY)-2,3-DIHYDRO-1H-CYCLOPENTA[C]CHROMEN-4-ONE
7-[(3-Oxo-2-butanyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
7-[(3-Oxo-2-butanyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
7-[(3-Oxo-2-butanyl)oxy]-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
7-[(3-OXOBUTAN-2-YL)OXY]-1H,2H,3H-CYCLOPENTA[C]CHROMEN-4-ONE
7-[(3-Oxobutan-2-yl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-7-(1-methyl-2-oxopropoxy)- [ACD/Index Name]
More...

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

EU-0079614 [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: 463.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 207.6±28.8 °C
    Index of Refraction: 1.583
    Molar Refractivity: 72.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.46
    ACD/KOC (pH 5.5): 465.54
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.46
    ACD/KOC (pH 7.4): 465.54
    Polar Surface Area: 53 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 49.1±5.0 dyne/cm
    Molar Volume: 215.7±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-007  (Modified Grain method)
    Subcooled liquid VP: 4.63E-006 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):  112.1
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.926E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -6.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9308
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5927
   Biowin6 (MITI Non-Linear Model):   0.5686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1773
 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):  0.000617 Pa (4.63E-006 mm Hg)
  Log Koa (Koawin est  ): 9.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00486 
       Octanol/air (Koa) model:  0.000597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.0456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.7334 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.899 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): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.3
      Log Koc:  2.329 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.583E+005  hours   (1.076E+004 days)
    Half-Life from Model Lake : 2.818E+006  hours   (1.174E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.00124         0.0255       1000       
   Water     22.2            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement