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- 3 of 4 defined stereocentres
Benzyl 3-{(3S,3aS,6aS)-3-methyl-6a-[4-(tetrahydro-2H-pyran-2-yloxy)butyl]hexahydro-1H-cyclopenta[c][1,2]oxazol-1-yl}propanoate
O=C(OCc1ccccc1)CCN2O[C@H]([C@H]3CCC[C@@]23CCCCOC4OCCCC4)C
InChI=1S/C26H39NO5/c1-21-23-12-9-16-26(23,15-6-8-19-30-25-13-5-7-18-29-25)27(32-21)17-14-24(28)31-20-22-10-3-2-4-11-22/h2-4,10-11,21,23,25H,5-9,12-20H2,1H3/t21-,23+,25?,26+/m0/s1
FZKYNCWVUZKTIB-QURYQAMNSA-N
CSID:9049242, http://www.chemspider.com/Chemical-Structure.9049242.html (accessed 11:19, Apr 28, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.59 (Adapted Stein & Brown method) Melting Pt (deg C): 213.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-010 (Modified Grain method) Subcooled liquid VP: 2.5E-008 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): 0.03748 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.880E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -10.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0410 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1472 (months ) Biowin4 (Primary Survey Model) : 3.2658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2585 Biowin6 (MITI Non-Linear Model): 0.0333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7525 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): 3.33E-006 Pa (2.5E-008 mm Hg) Log Koa (Koawin est ): 16.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.9 Octanol/air (Koa) model: 2.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.4566 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.031 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.417E+004 Log Koc: 4.870 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.949E-001 L/mol-sec Kb Half-Life at pH 8: 41.151 days Kb Half-Life at pH 7: 1.127 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.472 (BCF = 2965) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 6.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.046E+009 hours (8.526E+007 days) Half-Life from Model Lake : 2.232E+010 hours (9.301E+008 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 0.000101 2.06 1000 Water 4.39 1.44e+003 1000 Soil 63.4 2.88e+003 1000 Sediment 32.2 1.3e+004 0 Persistence Time: 4.14e+003 hr
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