Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,4R)-4-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-2-cyclopentene-1-carboxylic acid
O=C(O)[C@H]1\C=C/[C@H](NC(=O)OC(C)(C)C)C1
InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
WOUNTSATDZJBLP-YUMQZZPRSA-N
CSID:5506285, http://www.chemspider.com/Chemical-Structure.5506285.html (accessed 01:26, May 10, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.18 (Adapted Stein & Brown method) Melting Pt (deg C): 114.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-005 (Modified Grain method) Subcooled liquid VP: 0.000238 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): 1355 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.819E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -10.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6077 Biowin2 (Non-Linear Model) : 0.4282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8027 (weeks ) Biowin4 (Primary Survey Model) : 3.9456 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2996 Biowin6 (MITI Non-Linear Model): 0.1203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2618 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0317 Pa (0.000238 mm Hg) Log Koa (Koawin est ): 12.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-005 Octanol/air (Koa) model: 0.378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0034 Mackay model : 0.00751 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.6253 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.743 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): 0.00545 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.11 Log Koc: 1.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 1.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.85E+008 hours (2.021E+007 days) Half-Life from Model Lake : 5.29E+009 hours (2.204E+008 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 3.48e-005 0.986 1000 Water 22.2 360 1000 Soil 77.8 720 1000 Sediment 0.0836 3.24e+003 0 Persistence Time: 716 hr
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