Try beta.chemspider
- 2 of 2 defined stereocentres
[(Isopropoxycarbonyl)oxy]methyl (1S,2R)-2-{[2-(hydroxyamino)-2-oxoethyl](methyl)carbamoyl}cyclohexanecarboxylate
O=C(N(CC(=O)NO)C)[C@H]1[C@@H](C(=O)OCOC(=O)OC(C)C)CCCC1
InChI=1S/C16H26N2O8/c1-10(2)26-16(22)25-9-24-15(21)12-7-5-4-6-11(12)14(20)18(3)8-13(19)17-23/h10-12,23H,4-9H2,1-3H3,(H,17,19)/t11-,12+/m1/s1
VHLPLQQECMSYNK-NEPJUHHUSA-N
CSID:8083240, http://www.chemspider.com/Chemical-Structure.8083240.html (accessed 21:39, Apr 23, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.11 (Adapted Stein & Brown method) Melting Pt (deg C): 240.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-014 (Modified Grain method) Subcooled liquid VP: 2.61E-012 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): 162.9 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0188e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.659E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -14.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9536 Biowin2 (Non-Linear Model) : 0.9886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4578 (weeks-months) Biowin4 (Primary Survey Model) : 3.7420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2219 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3137 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): 3.48E-010 Pa (2.61E-012 mm Hg) Log Koa (Koawin est ): 15.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+003 Octanol/air (Koa) model: 249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.5650 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 576.1 Log Koc: 2.760 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.110E+000 L/mol-sec Kb Half-Life at pH 8: 7.224 days Kb Half-Life at pH 7: 72.241 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.14 (estimated) Volatilization from Water: Henry LC: 3.33E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.402E+013 hours (1.417E+012 days) Half-Life from Model Lake : 3.711E+014 hours (1.546E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000252 5.89 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 985 hr
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