ChemSpider 2D Image | 1-[(2Z)-4-Ethoxy-3-hydroxy-4-oxo-2-butenoyl]-1,2,3,4,5-cyclopentanepentayl | C11H11O4

1-[(2Z)-4-Ethoxy-3-hydroxy-4-oxo-2-butenoyl]-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC11H11O4
  • Average mass207.203 Da
  • Monoisotopic mass207.065735 Da
  • ChemSpider ID9199095

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,3,4,5-Cyclopentanepentayl, 1-[(2Z)-4-ethoxy-3-hydroxy-1,4-dioxo-2-buten-1-yl]- [ACD/Index Name]
1-[(2Z)-4-Ethoxy-3-hydroxy-4-oxo-2-butenoyl]-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-[(2Z)-4-Éthoxy-3-hydroxy-4-oxo-2-butenoyl]-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-[(2Z)-4-Ethoxy-3-hydroxy-4-oxo-2-butenoyl]-1,2,3,4,5-cyclopentanpentayl [German] [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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-006  (Modified Grain method)
    Subcooled liquid VP: 1.4E-005 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):  428.9
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.507E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -5.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9862
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0078  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8777  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8507
   Biowin6 (MITI Non-Linear Model):   0.8783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1811
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 7.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  1.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1276 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.366 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.054 (BCF = 11.32)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9683  hours   (403.5 days)
    Half-Life from Model Lake : 1.058E+005  hours   (4407 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  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       0.465           6.46         1000       
   Water     26.4            360          1000       
   Soil      73              720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 495 hr

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