- 7 of 7 defined stereocentres
Methyl (1R,2S,3R,11S,12S,13R,15R)-12-hydroxy-14-oxo-10,17-diazaheptacyclo[9.9.2.0~1,13~.0~2,17~.0~3,11~.0~3,15~.0~4,9~]docosa-4,6,8-triene-10-carboxylate
COC(=O)N1C2=CC=CC=C2[C@@]34[C@]15CC[C@]67[C@@H]3N(CCC6)C[C@@H]4C(=O)[C@H]7[C@@H]5O
InChI=1S/C22H24N2O4/c1-28-19(27)24-14-6-3-2-5-12(14)22-13-11-23-10-4-7-20(18(22)23)8-9-21(22,24)17(26)15(20)16(13)25/h2-3,5-6,13,15,17-18,26H,4,7-11H2,1H3/t13-,15+,17+,18+,20-,21-,22+/m1/s1
UOVOJZZNYJYZNZ-MODNEBOESA-N
CSID:10448531, http://www.chemspider.com/Chemical-Structure.10448531.html (accessed 12:36, Mar 29, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.87 (Adapted Stein & Brown method) Melting Pt (deg C): 206.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-012 (Modified Grain method) Subcooled liquid VP: 5.03E-010 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): 1509 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 282.69 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 : 4.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.020E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -16.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0545 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5581 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8514 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1351 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5242 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): 6.71E-008 Pa (5.03E-010 mm Hg) Log Koa (Koawin est ): 18.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.7 Octanol/air (Koa) model: 6.73E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.3564 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.132 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 : 23.37 Log Koc: 1.369 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.184E-020 L/mol-sec Kb Half-Life at pH 8: 1.855E+018 years Kb Half-Life at pH 7: 1.855E+019 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.595 (BCF = 3.933) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 4.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.674E+015 hours (1.114E+014 days) Half-Life from Model Lake : 2.918E+016 hours (1.216E+015 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 6.02e-009 2.26 1000 Water 32.5 4.32e+003 1000 Soil 67.4 8.64e+003 1000 Sediment 0.0958 3.89e+004 0 Persistence Time: 2.32e+003 hr
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