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21-Hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.0~3,19~.0~4,8~.0~9,18~.0~10,15~]henicosa-10(15),12-diene-11,14-dione
CC1=C(C(=O)C2=C(C1=O)C3C4C5C(CC(N5C)C(N4C2CO)O)C6N3CCO6)OC
InChI=1S/C21H27N3O6/c1-8-17(26)13-12(18(27)19(8)29-3)11(7-25)24-16-14-9(6-10(20(24)28)22(14)2)21-23(15(13)16)4-5-30-21/h9-11,14-16,20-21,25,28H,4-7H2,1-3H3
SXDWNOFDSOXRRM-UHFFFAOYSA-N
CSID:14053009, http://www.chemspider.com/Chemical-Structure.14053009.html (accessed 10:21, May 29, 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) = -3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.49 (Adapted Stein & Brown method) Melting Pt (deg C): 245.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-015 (Modified Grain method) Subcooled liquid VP: 3.53E-013 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): 1e+006 log Kow used: -3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.965E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.31 (KowWin est) Log Kaw used: -23.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4306 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7699 (months ) Biowin4 (Primary Survey Model) : 2.5764 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0142 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6784 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): 4.71E-011 Pa (3.53E-013 mm Hg) Log Koa (Koawin est ): 19.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.37E+004 Octanol/air (Koa) model: 2.43E+007 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 = 353.6053 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.779 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.081249 E-17 cm3/molecule-sec Half-Life = 0.088 Days (at 7E11 mol/cm3) Half-Life = 2.103 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -3.31 (estimated) Volatilization from Water: Henry LC: 1.21E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.886E+021 hours (4.119E+020 days) Half-Life from Model Lake : 1.079E+023 hours (4.494E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.83e-012 0.54 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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