- 4 of 4 defined stereocentres
(2R,4R,5S,6S)-4-Hydroxy-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1~2,6~.0~7,28~.0~8,13~.0~15,19~.0~20,27~.0~21,26~]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
C[C@@]12[C@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5CNC8=O)O)OC
InChI=1S/C27H23N3O4/c1-27-25(33-2)18(31)11-19(34-27)29-16-9-5-3-7-13(16)20-15-12-28-26(32)22(15)21-14-8-4-6-10-17(14)30(27)24(21)23(20)29/h3-10,18-19,25,31H,11-12H2,1-2H3,(H,28,32)/t18-,19-,25+,27+/m1/s1
PALHDCQITMKWPC-SAIXBDKDSA-N
CSID:2300207, http://www.chemspider.com/Chemical-Structure.2300207.html (accessed 23:53, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.04 (Adapted Stein & Brown method) Melting Pt (deg C): 300.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-019 (Modified Grain method) Subcooled liquid VP: 2.29E-016 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): 0.001712 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.692E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -19.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3886 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5637 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7794 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3804 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5291 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): 3.05E-014 Pa (2.29E-016 mm Hg) Log Koa (Koawin est ): 25.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E+007 Octanol/air (Koa) model: 6.49E+012 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 = 407.3966 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.903 Min 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 : 1051 Log Koc: 3.021 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.635 (BCF = 4312) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 3.95E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.156E+018 hours (1.315E+017 days) Half-Life from Model Lake : 3.443E+019 hours (1.435E+018 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 4.1e-006 0.63 1000 Water 1.74 4.32e+003 1000 Soil 67.8 8.64e+003 1000 Sediment 30.5 3.89e+004 0 Persistence Time: 1.16e+004 hr
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