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- 1 of 3 defined stereocentres
4-[(1S)-2-{[(4-Butylcyclohexyl)carbonyl]amino}-1-(2-furyl)ethyl]morpholin-4-ium
O=C(NC[C@@H](c1occc1)[NH+]2CCOCC2)C3CCC(CCCC)CC3
InChI=1S/C21H34N2O3/c1-2-3-5-17-7-9-18(10-8-17)21(24)22-16-19(20-6-4-13-26-20)23-11-14-25-15-12-23/h4,6,13,17-19H,2-3,5,7-12,14-16H2,1H3,(H,22,24)/p+1/t17?,18?,19-/m0/s1
ZSCALGXDTJTEFH-ACBHZAAOSA-O
CSID:6005341, http://www.chemspider.com/Chemical-Structure.6005341.html (accessed 05:05, Apr 26, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.48 (Adapted Stein & Brown method) Melting Pt (deg C): 208.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-010 (Modified Grain method) Subcooled liquid VP: 4.5E-008 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): 3.085 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1143.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.855E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -11.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3409 Biowin2 (Non-Linear Model) : 0.0371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3787 (weeks-months) Biowin4 (Primary Survey Model) : 3.5015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0726 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4916 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): 6E-006 Pa (4.5E-008 mm Hg) Log Koa (Koawin est ): 15.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.5 Octanol/air (Koa) model: 718 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.0461 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.460 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.98E+004 Log Koc: 4.844 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 = 2.210 (BCF = 162) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 5.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.212E+010 hours (9.216E+008 days) Half-Life from Model Lake : 2.413E+011 hours (1.005E+010 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 1.03e-005 0.882 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.58 8.1e+003 0 Persistence Time: 1.87e+003 hr
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