Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-(Cyclopentylmethyl)-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid
O=C(O)[C@H](CC1CCCC1)CC(=O)OC(C)(C)C
InChI=1S/C14H24O4/c1-14(2,3)18-12(15)9-11(13(16)17)8-10-6-4-5-7-10/h10-11H,4-9H2,1-3H3,(H,16,17)/t11-/m1/s1
XJAASFPIJJMEQF-LLVKDONJSA-N
CSID:7992289, http://www.chemspider.com/Chemical-Structure.7992289.html (accessed 01:04, Apr 27, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.32 (Adapted Stein & Brown method) Melting Pt (deg C): 110.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-005 (Modified Grain method) Subcooled liquid VP: 0.000153 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): 14.94 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 262.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-009 atm-m3/mole Group Method: 7.92E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.944E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -6.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6884 Biowin2 (Non-Linear Model) : 0.9144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9254 (weeks ) Biowin4 (Primary Survey Model) : 3.9390 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6828 Biowin6 (MITI Non-Linear Model): 0.6768 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0673 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): 0.0204 Pa (0.000153 mm Hg) Log Koa (Koawin est ): 10.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000147 Octanol/air (Koa) model: 0.0091 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00528 Mackay model : 0.0116 Octanol/air (Koa) model: 0.421 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9202 E-12 cm3/molecule-sec Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.754 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 92.09 Log Koc: 1.964 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.428E-003 L/mol-sec Kb Half-Life at pH 8: 3.417 years Kb Half-Life at pH 7: 34.166 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 7.92E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.184E+006 hours (4.932E+004 days) Half-Life from Model Lake : 1.291E+007 hours (5.38E+005 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0134 23.5 1000 Water 15.5 360 1000 Soil 81.6 720 1000 Sediment 2.86 3.24e+003 0 Persistence Time: 800 hr
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