Try beta.chemspider
- Double-bond stereo
{3-Oxo-2-[(2Z)-2-penten-1-yl]-1-cyclopenten-1-yl}acetic acid
O=C1\C(=C(/CC1)CC(=O)O)C\C=C/CC
InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15)/b4-3-
QAAHGFINENUHAR-ARJAWSKDSA-N
CSID:8031519, http://www.chemspider.com/Chemical-Structure.8031519.html (accessed 00:18, Jul 2, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.72 (Adapted Stein & Brown method) Melting Pt (deg C): 124.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-006 (Modified Grain method) Subcooled liquid VP: 9.65E-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): 395 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 640.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.806E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -7.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8363 Biowin2 (Non-Linear Model) : 0.8895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3794 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1797 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5920 Biowin6 (MITI Non-Linear Model): 0.5792 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0754 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): 0.0129 Pa (9.65E-005 mm Hg) Log Koa (Koawin est ): 10.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000233 Octanol/air (Koa) model: 0.00431 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00835 Mackay model : 0.0183 Octanol/air (Koa) model: 0.256 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.5385 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 169.1385 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.795 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.759 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 61.059372 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 68.059372 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.450 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.404 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.59 Log Koc: 1.425 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: 2.81 (estimated) Volatilization from Water: Henry LC: 9.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.378E+005 hours (3.907E+004 days) Half-Life from Model Lake : 1.023E+007 hours (4.263E+005 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.0187 0.351 1000 Water 22 208 1000 Soil 77.8 416 1000 Sediment 0.205 1.87e+003 0 Persistence Time: 382 hr
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