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- 7 of 7 defined stereocentres
(3R,4S,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl [(2R)-1-amino-3-methyl-1-oxo-2-butanyl]carbamate
CC(C)[C@H](C(=O)N)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@@]3([C@H](O3)CC=C(C)C)C
InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1
QBDVVYNLLXGUGN-XGTBZJOHSA-N
CSID:5293846, http://www.chemspider.com/Chemical-Structure.5293846.html (accessed 21:41, Apr 25, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.00 (Adapted Stein & Brown method) Melting Pt (deg C): 221.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-011 (Modified Grain method) Subcooled liquid VP: 9.05E-009 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): 54.28 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9258.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.379E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -13.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5748 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7098 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2982 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2624 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2309 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): 1.21E-006 Pa (9.05E-009 mm Hg) Log Koa (Koawin est ): 15.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49 Octanol/air (Koa) model: 337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.7237 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.699 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 215.5 Log Koc: 2.334 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.900E-008 L/mol-sec Kb Half-Life at pH 8: 5.631E+005 years Kb Half-Life at pH 7: 5.631E+006 years Total Ka (acid-catalyzed) at 25 deg C : 1.940E-001 L/mol-sec Ka Half-Life at pH 7: 1.132 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.741 (BCF = 5.513) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.139E+011 hours (3.808E+010 days) Half-Life from Model Lake : 9.97E+012 hours (4.154E+011 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 9.65e-007 0.439 1000 Water 27 4.32e+003 1000 Soil 72.9 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.69e+003 hr
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