Try beta.chemspider
- 10 of 10 defined stereocentres
Methyl (2S,2aS,4aS,5R,6R,7bR)-6-{[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}-5,7b-dimethyloctahydro-1,7-dioxa-7a-azacyclopenta[cd]indene-2-carboxylate
O=C(OC)[C@H]4ON3O[C@@H](O[C@H]2[C@@H](OCC(C)(C)C)[C@]1(C)CC[C@H]2C1(C)C)[C@@H]([C@H]5[C@@]3([C@@H]4CC5)C)C
InChI=1S/C27H45NO6/c1-15-16-10-11-18-20(22(29)30-9)33-28(27(16,18)8)34-23(15)32-19-17-12-13-26(7,25(17,5)6)21(19)31-14-24(2,3)4/h15-21,23H,10-14H2,1-9H3/t15-,16+,17-,18-,19-,20+,21-,23-,26+,27-/m1/s1
SZRRQKSTEKYDQY-KYEQRJOKSA-N
CSID:8520519, http://www.chemspider.com/Chemical-Structure.8520519.html (accessed 05:43, Jun 13, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.88 (Adapted Stein & Brown method) Melting Pt (deg C): 199.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-009 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.01557 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.188E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -8.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7371 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4136 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7514 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1339 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6981 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): 1.87E-005 Pa (1.4E-007 mm Hg) Log Koa (Koawin est ): 14.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.161 Octanol/air (Koa) model: 70.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.853 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.0058 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.468 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.091E+005 Log Koc: 5.038 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.621 (BCF = 4181) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 3.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.695E+007 hours (1.54E+006 days) Half-Life from Model Lake : 4.031E+008 hours (1.68E+007 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.000379 4.94 1000 Water 1.78 4.32e+003 1000 Soil 68.1 8.64e+003 1000 Sediment 30.1 3.89e+004 0 Persistence Time: 1.15e+004 hr
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