- 8 of 8 defined stereocentres
(1R,3S,4S,7R,8R,11R,12S,13R)-4,12-Dihydroxy-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0~3,7~]tetradec-13-yl 6-hydroxy-6-methylheptanoate
CC(C)(CCCCC(=O)O[C@@H]1[C@H]([C@H]2CO[C@@H]([C@@H]3[C@@H]([C@H](CN3)O)O[C@@H]1O2)c4ccc(cc4)OC)O)O
InChI=1S/C25H37NO9/c1-25(2,30)11-5-4-6-18(28)34-23-20(29)17-13-32-21(14-7-9-15(31-3)10-8-14)19-22(16(27)12-26-19)35-24(23)33-17/h7-10,16-17,19-24,26-27,29-30H,4-6,11-13H2,1-3H3/t16-,17+,19+,20-,21+,22+,23+,24-/m0/s1
BGZXLXUOXGMJOF-CNLOIQPPSA-N
CSID:2299872, http://www.chemspider.com/Chemical-Structure.2299872.html (accessed 11:52, Mar 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.24 (Adapted Stein & Brown method) Melting Pt (deg C): 266.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-018 (Modified Grain method) Subcooled liquid VP: 2.43E-015 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): 1465 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4105e+005 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 : 1.81E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.399E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -21.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0630 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2924 (weeks-months) Biowin4 (Primary Survey Model) : 3.5583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5529 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0755 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): 3.24E-013 Pa (2.43E-015 mm Hg) Log Koa (Koawin est ): 21.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E+006 Octanol/air (Koa) model: 2.35E+009 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 = 189.2395 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.455E-003 L/mol-sec Kb Half-Life at pH 8: 15.097 years Kb Half-Life at pH 7: 150.970 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.85 (estimated) Volatilization from Water: Henry LC: 1.81E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.201E+019 hours (3E+018 days) Half-Life from Model Lake : 7.856E+020 hours (3.273E+019 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.62e-007 1.36 1000 Water 42.1 900 1000 Soil 57.8 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
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