- 4 of 4 defined stereocentres
(1S,2S,13R,21R)-22-Methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.0~1,13~.0~2,21~.0~4,12~.0~5,10~.0~19,25~]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol
CN1CC[C@]23c4c5ccc(c4O[C@H]2c6c(c7ccccc7[nH]6)C[C@]3([C@H]1C5)O)O
InChI=1S/C23H22N2O3/c1-25-9-8-22-18-12-6-7-16(26)20(18)28-21(22)19-14(11-23(22,27)17(25)10-12)13-4-2-3-5-15(13)24-19/h2-7,17,21,24,26-27H,8-11H2,1H3/t17-,21+,22+,23-/m1/s1
YQNZUKAKYJMEFE-LMDOGRNLSA-N
CSID:20130204, http://www.chemspider.com/Chemical-Structure.20130204.html (accessed 06:31, Apr 20, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.80 (Adapted Stein & Brown method) Melting Pt (deg C): 235.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-014 (Modified Grain method) Subcooled liquid VP: 5.87E-012 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): 1276 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.220E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -19.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3532 Biowin2 (Non-Linear Model) : 0.0249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5412 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6924 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1115 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7117 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): 7.83E-010 Pa (5.87E-012 mm Hg) Log Koa (Koawin est ): 21.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E+003 Octanol/air (Koa) model: 4.09E+008 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 = 455.3624 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.912 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.948E+005 Log Koc: 5.290 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 = 0.694 (BCF = 4.94) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 9.48E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195E+018 hours (4.979E+016 days) Half-Life from Model Lake : 1.304E+019 hours (5.432E+017 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 1.19e-009 0.564 1000 Water 28.7 4.32e+003 1000 Soil 71.2 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 2.56e+003 hr
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