Try beta.chemspider
- 6 of 7 defined stereocentres
(3R,4S,5S,6R)-5-Methoxy-4-[(2S,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl N-(6-methyl-5-hepten-2-yl)glycinate
O=C(O[C@H]2[C@@H](OC)[C@@H]([C@]1(OC1)CC2)[C@@]3(O[C@@H]3C\C=C(/C)C)C)CNC(C)CC\C=C(/C)C
InChI=1S/C26H43NO5/c1-17(2)9-8-10-19(5)27-15-22(28)31-20-13-14-26(16-30-26)24(23(20)29-7)25(6)21(32-25)12-11-18(3)4/h9,11,19-21,23-24,27H,8,10,12-16H2,1-7H3/t19?,20-,21-,23-,24-,25-,26+/m1/s1
BGLSPWBPRNXVQK-WMTMXKECSA-N
CSID:8473079, http://www.chemspider.com/Chemical-Structure.8473079.html (accessed 12:03, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.97 (Adapted Stein & Brown method) Melting Pt (deg C): 191.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-009 (Modified Grain method) Subcooled liquid VP: 1.31E-007 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): 0.6007 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Diepoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.305E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -9.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5484 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9199 (months ) Biowin4 (Primary Survey Model) : 3.1352 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1623 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2232 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): 1.75E-005 Pa (1.31E-007 mm Hg) Log Koa (Koawin est ): 14.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.172 Octanol/air (Koa) model: 108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.861 Mackay model : 0.932 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 326.0943 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.616 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2027 Log Koc: 3.307 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.861E-001 L/mol-sec Kb Half-Life at pH 8: 20.777 days Kb Half-Life at pH 7: 207.770 days 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 = 3.272 (BCF = 1869) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 8.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.54E+008 hours (6.418E+006 days) Half-Life from Model Lake : 1.68E+009 hours (7.001E+007 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.000268 0.227 1000 Water 5.64 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 24.3 1.3e+004 0 Persistence Time: 3.59e+003 hr
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