ChemSpider 2D Image | 1-[(E)-2-Carboxyvinyl]-1,2,3,4,5-cyclopentanepentayl | C8H7O2

1-[(E)-2-Carboxyvinyl]-1,2,3,4,5-cyclopentanepentayl

  • Molecular FormulaC8H7O2
  • Average mass135.140 Da
  • Monoisotopic mass135.044601 Da
  • ChemSpider ID8597946

More details:






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

1,2,3,4,5-Cyclopentanepentayl, 1-[(E)-2-carboxyethenyl]- [ACD/Index Name]
1-[(E)-2-Carboxyvinyl]-1,2,3,4,5-cyclopentanepentayl [ACD/IUPAC Name]
1-[(E)-2-Carboxyvinyl]-1,2,3,4,5-cyclopentanepentayl [French] [ACD/IUPAC Name]
1-[(E)-2-Carboxyvinyl]-1,2,3,4,5-cyclopentanpentayl [German] [ACD/IUPAC Name]

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

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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.0189 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):  1172
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1903.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.8404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2540  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5800
   Biowin6 (MITI Non-Linear Model):   0.6194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4352
 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):  2.52 Pa (0.0189 mm Hg)
  Log Koa (Koawin est  ): 7.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-006 
       Octanol/air (Koa) model:  4.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-005 
       Mackay model           :  9.52E-005 
       Octanol/air (Koa) model:  0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7558 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  28.4158 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 6.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1119  hours   (46.64 days)
    Half-Life from Model Lake : 1.231E+004  hours   (512.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             8.26         1000       
   Water     28.2            208          1000       
   Soil      70.4            416          1000       
   Sediment  0.2             1.87e+003    0          
     Persistence Time: 284 hr




                    

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