Try beta.chemspider
- 11 of 11 defined stereocentres
(1S,2S,3S,4R,9S,12R,13S,14S,17S,19S,21R)-2-Hydroxy-3,6,13,14,19-pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1~17,21~.0~1,14~.0~3,12~.0~4,9~.0~17,23~]heptacos-6-ene-8,11,25-trione
C[C@H]1C[C@@H]2CN3[C@](C1)(O2)CC[C@@]4([C@]35[C@H]([C@]6([C@@H]7CC(=CC(=O)[C@H]7CC(=O)[C@@H]6[C@@]4(CC(=O)O5)C)C)C)O)C
InChI=1S/C29H39NO6/c1-15-9-19-18(20(31)10-15)11-21(32)23-25(3)13-22(33)36-29(24(34)27(19,23)5)26(25,4)6-7-28-12-16(2)8-17(35-28)14-30(28)29/h10,16-19,23-24,34H,6-9,11-14H2,1-5H3/t16-,17+,18-,19+,23+,24-,25-,26-,27-,28-,29+/m0/s1
CNOWFKXSHMWBLZ-DLTVXQFQSA-N
CSID:10245772, http://www.chemspider.com/Chemical-Structure.10245772.html (accessed 10:53, Jul 1, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.89 (Adapted Stein & Brown method) Melting Pt (deg C): 267.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-017 (Modified Grain method) Subcooled liquid VP: 4E-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): 0.04002 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.417E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -16.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6151 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0306 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3788 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4675 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8411 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): 5.33E-012 Pa (4E-014 mm Hg) Log Koa (Koawin est ): 23.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63E+005 Octanol/air (Koa) model: 2.75E+010 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 = 152.3911 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.842 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 81.16 Log Koc: 1.909 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 = 4.057 (BCF = 1.14e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 3.3E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.958E+015 hours (1.649E+014 days) Half-Life from Model Lake : 4.318E+016 hours (1.799E+015 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 1.37e-005 1.16 1000 Water 1.02 4.32e+003 1000 Soil 58.3 8.64e+003 1000 Sediment 40.7 3.89e+004 0 Persistence Time: 1.35e+004 hr
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