ChemSpider 2D Image | 2,2-Dimethyl-10-[(3-oxo-2-butanyl)oxy]-3,4,8,9-tetrahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-6(7H)-one | C21H24O5

2,2-Dimethyl-10-[(3-oxo-2-butanyl)oxy]-3,4,8,9-tetrahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-6(7H)-one

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID2956478

More details:

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

2,2-Dimethyl-10-[(3-oxo-2-butanyl)oxy]-3,4,8,9-tetrahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-6(7H)-on [German] [ACD/IUPAC Name]
2,2-Dimethyl-10-[(3-oxo-2-butanyl)oxy]-3,4,8,9-tetrahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-6(7H)-one [ACD/IUPAC Name]
2,2-Diméthyl-10-[(3-oxo-2-butanyl)oxy]-3,4,8,9-tétrahydro-2H-cyclopenta[c]pyrano[2,3-h]chromén-6(7H)-one [French] [ACD/IUPAC Name]
2H-Cyclopenta[d]benzo[1,2-b:5,6-b']dipyran-6(7H)-one, 3,4,8,9-tetrahydro-2,2-dimethyl-10-(1-methyl-2-oxopropoxy)- [ACD/Index Name]
2,2-dimethyl-10-((3-oxobutan-2-yl)oxy)-3,4,8,9-tetrahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-6(7H)-one
2,2-dimethyl-10-[(3-oxobutan-2-yl)oxy]-3,4,8,9-tetrahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-6(7H)-one
3,3-Dimethyl-7-(1-methyl-2-oxo-propoxy)-2,3,16,17-tetrahydro-1H,15H-4,11-dioxa-cyclopenta[a]phenanthren-12-one
855779-29-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 544.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 301.4±18.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 95.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 366.23
    ACD/KOC (pH 5.5): 2380.91
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 366.23
    ACD/KOC (pH 7.4): 2380.91
    Polar Surface Area: 62 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 50.2±5.0 dyne/cm
    Molar Volume: 283.5±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  0.4552
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8934
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1260  (months      )
   Biowin4 (Primary Survey Model) :   3.4725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5537
   Biowin6 (MITI Non-Linear Model):   0.3728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5436
 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):  1.16E-005 Pa (8.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.5044 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.023 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2007
      Log Koc:  3.302 

 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 = 2.992 (BCF = 982.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.386E+006  hours   (1.828E+005 days)
    Half-Life from Model Lake : 4.785E+007  hours   (1.994E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0041          0.237        1000       
   Water     9.35            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  18.3            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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