5-Butyl-7-methyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CCCCC12CN3CC(C1=O)(CN(C2)C3C(C(C(CO)O)O)O)C
InChI=1S/C17H30N2O5/c1-3-4-5-17-9-18-7-16(2,15(17)24)8-19(10-17)14(18)13(23)12(22)11(21)6-20/h11-14,20-23H,3-10H2,1-2H3
LIIQHDIBQVFXHJ-UHFFFAOYSA-N
CSID:2948471, http://www.chemspider.com/Chemical-Structure.2948471.html (accessed 09:52, 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) = -1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.78 (Adapted Stein & Brown method) Melting Pt (deg C): 210.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-013 (Modified Grain method) Subcooled liquid VP: 2.66E-011 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): 9.484e+005 log Kow used: -1.32 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.349E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.32 (KowWin est) Log Kaw used: -15.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5563 Biowin2 (Non-Linear Model) : 0.0201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4243 (weeks-months) Biowin4 (Primary Survey Model) : 3.2355 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5591 Biowin6 (MITI Non-Linear Model): 0.2465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1540 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): 3.55E-009 Pa (2.66E-011 mm Hg) Log Koa (Koawin est ): 14.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 846 Octanol/air (Koa) model: 28.7 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 = 397.0258 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.397 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 : 38.72 Log Koc: 1.588 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: -1.32 (estimated) Volatilization from Water: Henry LC: 1E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+014 hours (4.514E+012 days) Half-Life from Model Lake : 1.182E+015 hours (4.925E+013 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 6.48e-006 0.647 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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