Try beta.chemspider
- 2 of 3 defined stereocentres
(15S,18S)-16-Hydroxy-16-{[(2-hydroxyethyl)amino]methyl}-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1~15,18~.0~2,6~.0~7,27~.0~8,13~.0~19,26~.0~20,25~]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
O=C5NCc4c2c3n(c1ccccc12)[C@]8(O[C@H](n6c3c(c45)c7ccccc67)CC8(O)CNCCO)C
InChI=1S/C28H26N4O4/c1-27-28(35,14-29-10-11-33)12-20(36-27)31-18-8-4-2-6-15(18)22-23-17(13-30-26(23)34)21-16-7-3-5-9-19(16)32(27)25(21)24(22)31/h2-9,20,29,33,35H,10-14H2,1H3,(H,30,34)/t20-,27-,28?/m0/s1
WRFSERJGDWOMEZ-BNELOFJXSA-N
CSID:8543430, http://www.chemspider.com/Chemical-Structure.8543430.html (accessed 10:23, May 4, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 743.50 (Adapted Stein & Brown method) Melting Pt (deg C): 326.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-022 (Modified Grain method) Subcooled liquid VP: 5.82E-019 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): 0.02869 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 279.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.068E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -22.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0852 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3205 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6371 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2445 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3501 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): 7.76E-017 Pa (5.82E-019 mm Hg) Log Koa (Koawin est ): 26.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+010 Octanol/air (Koa) model: 1.55E+014 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 = 408.8494 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.836 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 : 1043 Log Koc: 3.018 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 = 1.715 (BCF = 51.82) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 3.7E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.476E+021 hours (1.448E+020 days) Half-Life from Model Lake : 3.792E+022 hours (1.58E+021 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 2.56e-006 0.628 1000 Water 4.07 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.66 3.89e+004 0 Persistence Time: 8.1e+003 hr
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