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- 4 of 4 defined stereocentres
3-[(1R,2R,6R)-5-Oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine
C1CC(=O)[C@H]2[C@@H]([C@H]1C[C@@H](C(=O)O)N)O2
InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5+,7-,8+/m1/s1
KHVZXXWDPSCGEK-ROHCDXGRSA-N
Date of deprecation: 11:26, Dec 8, 2017 Reason for deprecation: Deprecate record: Incorrect stereochemistry – revised structure is http://www.chemspider.com/Chemical-Structure.9944178.html
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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) = -2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.16 (Adapted Stein & Brown method) Melting Pt (deg C): 296.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-009 (Modified Grain method) Subcooled liquid VP: 1.8E-006 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): 3.43e+004 log Kow used: -2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3385e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Epoxides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.307E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.30 (KowWin est) Log Kaw used: -12.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5387 Biowin2 (Non-Linear Model) : 0.1246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1168 (weeks ) Biowin4 (Primary Survey Model) : 3.9572 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5287 Biowin6 (MITI Non-Linear Model): 0.2254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2895 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): 0.00024 Pa (1.8E-006 mm Hg) Log Koa (Koawin est ): 10.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0125 Octanol/air (Koa) model: 0.00251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.311 Mackay model : 0.5 Octanol/air (Koa) model: 0.167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8826 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.406 (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]: Total Ka (acid-catalyzed) at 25 deg C : 1.231E-005 L/mol-sec Ka Half-Life at pH 7: 1.785E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.30 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.886E+010 hours (2.869E+009 days) Half-Life from Model Lake : 7.512E+011 hours (3.13E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.91e-007 5.15 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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