- Double-bond stereo
- 2 of 2 defined stereocentres
{(1R,2R)-2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentyl}acetic acid
C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1
RZGFUGXQKMEMOO-BSANDHCLSA-N
CSID:4593697, http://www.chemspider.com/Chemical-Structure.4593697.html (accessed 07:14, Apr 18, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.92 (Adapted Stein & Brown method) Melting Pt (deg C): 147.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-008 (Modified Grain method) Subcooled liquid VP: 2.98E-007 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): 3.522e+004 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70234 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 : 5.04E-014 atm-m3/mole Group Method: 3.97E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.437E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -11.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8781 Biowin2 (Non-Linear Model) : 0.7509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2012 (weeks ) Biowin4 (Primary Survey Model) : 4.0141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7734 Biowin6 (MITI Non-Linear Model): 0.7221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5595 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): 3.97E-005 Pa (2.98E-007 mm Hg) Log Koa (Koawin est ): 12.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0755 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.732 Mackay model : 0.858 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.8874 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 86.4874 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.627 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.484 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.795 (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]: 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: 1.01 (estimated) Volatilization from Water: Henry LC: 3.97E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.218E+012 hours (9.243E+010 days) Half-Life from Model Lake : 2.42E+013 hours (1.008E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.77e-008 1.28 1000 Water 34.5 360 1000 Soil 65.4 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 610 hr
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