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- 3 of 3 defined stereocentres
Methyl 4-{(2R,3R,4S)-2-ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-6-[(2-methoxyethyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl}benzoate
CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)NCCOC)c2ccc(cc2)C(=O)OC)CCOCCOCCO
InChI=1S/C25H37NO9/c1-4-34-25-20(9-12-32-15-16-33-14-11-27)21(17-22(35-25)23(28)26-10-13-30-2)18-5-7-19(8-6-18)24(29)31-3/h5-8,17,20-21,25,27H,4,9-16H2,1-3H3,(H,26,28)/t20-,21-,25-/m1/s1
VTLZXFWMWGTADT-DNRQZRRGSA-N
CSID:5103418, http://www.chemspider.com/Chemical-Structure.5103418.html (accessed 11:37, Apr 24, 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) = -0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.75 (Adapted Stein & Brown method) Melting Pt (deg C): 275.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-017 (Modified Grain method) Subcooled liquid VP: 1.17E-014 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): 785.3 log Kow used: -0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1008e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Surfactants-nonionic Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.65E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.677E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.01 (KowWin est) Log Kaw used: -20.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6275 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2318 (months ) Biowin4 (Primary Survey Model) : 3.5794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3768 Biowin6 (MITI Non-Linear Model): 0.0281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1759 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): 1.56E-012 Pa (1.17E-014 mm Hg) Log Koa (Koawin est ): 20.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+006 Octanol/air (Koa) model: 7.67E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.0997 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.026 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.01 (estimated) Volatilization from Water: Henry LC: 7.65E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.704E+019 hours (7.099E+017 days) Half-Life from Model Lake : 1.859E+020 hours (7.744E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.31e-007 1.44 1000 Water 48.8 1.44e+003 1000 Soil 51.1 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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