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N~3~-(2-Methyl-3-furoyl)-N-{3-[(2R)-2-methyl-1-piperidiniumyl]propyl}-N~3~-[(2S)-tetrahydro-2-furanylmethyl]-beta-alaninamide
O=C(N(CCC(=O)NCCC[NH+]1[C@H](C)CCCC1)C[C@H]2OCCC2)c3ccoc3C
InChI=1S/C23H37N3O4/c1-18-7-3-4-12-25(18)13-6-11-24-22(27)9-14-26(17-20-8-5-15-30-20)23(28)21-10-16-29-19(21)2/h10,16,18,20H,3-9,11-15,17H2,1-2H3,(H,24,27)/p+1/t18-,20+/m1/s1
PQDHDSJCQYFWFD-QUCCMNQESA-O
CSID:6347117, http://www.chemspider.com/Chemical-Structure.6347117.html (accessed 10:28, Jul 1, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.34 (Adapted Stein & Brown method) Melting Pt (deg C): 248.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-012 (Modified Grain method) Subcooled liquid VP: 3.04E-010 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): 37.49 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3558.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.679E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -15.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4701 Biowin2 (Non-Linear Model) : 0.0665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8252 (months ) Biowin4 (Primary Survey Model) : 3.2870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1516 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8792 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): 4.05E-008 Pa (3.04E-010 mm Hg) Log Koa (Koawin est ): 17.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74 Octanol/air (Koa) model: 5.04E+004 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 = 225.9108 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 Hrs 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 : 2.161E+004 Log Koc: 4.335 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 = 0.914 (BCF = 8.209) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.995E+013 hours (3.331E+012 days) Half-Life from Model Lake : 8.722E+014 hours (3.634E+013 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 5.02e-007 1.14 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.99e+003 hr
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