ChemSpider 2D Image | 1-[(1E)-1-(4-Isopropylidene-2,5-dioxodihydro-3(2H)-furanylidene)ethyl]-1,2,3,4,5-cyclopentanepentayl | C14H13O3

1-[(1E)-1-(4-Isopropylidene-2,5-dioxodihydro-3(2H)-furanylidene)ethyl]-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC14H13O3
  • Average mass229.251 Da
  • Monoisotopic mass229.086472 Da
  • ChemSpider ID8243859

More details:

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

1,2,3,4,5-Cyclopentanepentayl, 1-[(1E)-1-[dihydro-4-(1-methylethylidene)-2,5-dioxo-3(2H)-furanylidene]ethyl]- [ACD/Index Name]
1-[(1E)-1-(4-Isopropyliden-2,5-dioxodihydro-3(2H)-furanyliden)ethyl]-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]
1-[(1E)-1-(4-Isopropylidene-2,5-dioxodihydro-3(2H)-furanylidene)ethyl]-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-[(1E)-1-(4-Isopropylidène-2,5-dioxodihydro-3(2H)-furanylidène)éthyl]-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000275  (Modified Grain method)
    Subcooled liquid VP: 0.000424 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):  0.8094
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -2.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1077
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1568
 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):  0.0565 Pa (0.000424 mm Hg)
  Log Koa (Koawin est  ): 8.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-005 
       Octanol/air (Koa) model:  3.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00191 
       Mackay model           :  0.00423 
       Octanol/air (Koa) model:  0.0025 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7788 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi): 0.00307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.4
      Log Koc:  2.488 

 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 = 3.404 (BCF = 2536)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.42  hours
    Half-Life from Model Lake :      383.8  hours   (15.99 days)

 Removal In Wastewater Treatment:
    Total removal:              85.78  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.86  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000644        0.019        1000       
   Water     8.17            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  37.4            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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