ChemSpider 2D Image | 3-Cyclopentene-1-carboxylate | C6H7O2

3-Cyclopentene-1-carboxylate

  • Molecular FormulaC6H7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323779

  • Charge - Charge

More details:

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

3-Cyclopenten-1-carboxylat [German] [ACD/IUPAC Name]
3-Cyclopentene-1-carboxylate [ACD/IUPAC Name]
3-Cyclopentène-1-carboxylate [French] [ACD/IUPAC Name]
3-Cyclopentene-1-carboxylic acid, ion(1-) [ACD/Index Name]

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

ZINC00396187 [DBID]

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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.134  (Modified Grain method)
    Subcooled liquid VP: 0.141 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):  1.035e+004
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36335 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 :   6.60E-007  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -4.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7669
   Biowin2 (Non-Linear Model)     :   0.8869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3160  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6240
   Biowin6 (MITI Non-Linear Model):   0.6951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6752
 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):  18.8 Pa (0.141 mm Hg)
  Log Koa (Koawin est  ): 6.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-007 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-006 
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  3.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7993 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 9.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.857
      Log Koc:  0.895 

 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: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.131E+004  hours   (471.4 days)
    Half-Life from Model Lake : 1.235E+005  hours   (5147 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.177           1.04         1000       
   Water     34.4            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0827          1.87e+003    0          
     Persistence Time: 265 hr

Click to predict properties on the Chemicalize site


Advertisement