Try beta.chemspider
- 5 of 5 defined stereocentres
Methyl (1S,13S,15R,16S,17R)-16,17-dihydroxy-2-(4-methoxybenzyl)-3-oxo-7,9,18-trioxa-2-azapentacyclo[13.2.1.0~1,13~.0~4,12~.0~6,10~]octadeca-4(12),5,10-triene-13-carboxylate
O=C(OC)[C@]13c5c(C(=O)N([C@]32O[C@H](C1)[C@@H](O)[C@H]2O)Cc4ccc(OC)cc4)cc6OCOc6c5
InChI=1S/C24H23NO9/c1-30-13-5-3-12(4-6-13)10-25-21(28)14-7-16-17(33-11-32-16)8-15(14)23(22(29)31-2)9-18-19(26)20(27)24(23,25)34-18/h3-8,18-20,26-27H,9-11H2,1-2H3/t18-,19-,20-,23-,24-/m1/s1
VBQWELZYBWJKKM-YSLZZLMDSA-N
CSID:9830477, http://www.chemspider.com/Chemical-Structure.9830477.html (accessed 21:36, Jun 15, 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) = -0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.81 (Adapted Stein & Brown method) Melting Pt (deg C): 269.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-017 (Modified Grain method) Subcooled liquid VP: 7.41E-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): 4883 log Kow used: -0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1988.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.952E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.76 (KowWin est) Log Kaw used: -22.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4266 Biowin2 (Non-Linear Model) : 0.3837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0076 (months ) Biowin4 (Primary Survey Model) : 3.6901 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7050 Biowin6 (MITI Non-Linear Model): 0.1459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9821 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): 9.88E-013 Pa (7.41E-015 mm Hg) Log Koa (Koawin est ): 21.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+006 Octanol/air (Koa) model: 1.08E+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 = 82.0631 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.564 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 : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.76 (estimated) Volatilization from Water: Henry LC: 9.66E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.315E+021 hours (5.478E+019 days) Half-Life from Model Lake : 1.434E+022 hours (5.976E+020 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 2.54e-009 3.13 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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