Try beta.chemspider
- 4 of 4 defined stereocentres
Ethyl (3S,4R,5S,6S)-4-acetamido-6-acetoxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-(3-pentanyloxy)-1-cyclohexene-1-carboxylate
O=C(OC(C)(C)C)N[C@H]1/C=C(/C(=O)OCC)[C@H](OC(=O)C)[C@@H](OC(CC)CC)[C@@H]1NC(=O)C
InChI=1S/C23H38N2O8/c1-9-15(10-2)32-20-18(24-13(4)26)17(25-22(29)33-23(6,7)8)12-16(21(28)30-11-3)19(20)31-14(5)27/h12,15,17-20H,9-11H2,1-8H3,(H,24,26)(H,25,29)/t17-,18+,19-,20-/m0/s1
COKLQXVQRRYJNF-YRPNKDGESA-N
CSID:8942063, http://www.chemspider.com/Chemical-Structure.8942063.html (accessed 14:26, Jul 4, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.98 (Adapted Stein & Brown method) Melting Pt (deg C): 230.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-011 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 10.3 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1463.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.106E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -14.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6303 Biowin2 (Non-Linear Model) : 0.9541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1180 (months ) Biowin4 (Primary Survey Model) : 3.8626 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3087 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6197 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): 3.95E-007 Pa (2.96E-009 mm Hg) Log Koa (Koawin est ): 17.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6 Octanol/air (Koa) model: 4.86E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1102 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 635.7 Log Koc: 2.803 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.278E-002 L/mol-sec Kb Half-Life at pH 8: 86.463 days Kb Half-Life at pH 7: 2.367 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.130 (BCF = 13.5) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.96E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.291E+013 hours (1.788E+012 days) Half-Life from Model Lake : 4.681E+014 hours (1.95E+013 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 8.15e-008 1.41 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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