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N-[(2R)-3-(Butyryloxy)-2-hydroxypropyl]-N-{[1-(2-methylbenzyl)-1H-pyrrol-2-yl]methyl}cyclopropanaminium
O=C(OC[C@H](O)C[NH+](C1CC1)Cc2cccn2Cc3c(cccc3)C)CCC
InChI=1S/C23H32N2O3/c1-3-7-23(27)28-17-22(26)16-25(20-11-12-20)15-21-10-6-13-24(21)14-19-9-5-4-8-18(19)2/h4-6,8-10,13,20,22,26H,3,7,11-12,14-17H2,1-2H3/p+1/t22-/m1/s1
USTQWBDYOARTDW-JOCHJYFZSA-O
CSID:5658757, http://www.chemspider.com/Chemical-Structure.5658757.html (accessed 05:21, Jun 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.32 (Adapted Stein & Brown method) Melting Pt (deg C): 202.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-012 (Modified Grain method) Subcooled liquid VP: 5.61E-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): 20.37 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.833E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -13.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7468 Biowin2 (Non-Linear Model) : 0.7503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3200 (weeks-months) Biowin4 (Primary Survey Model) : 3.2948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1751 Biowin6 (MITI Non-Linear Model): 0.0438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3306 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): 7.48E-008 Pa (5.61E-010 mm Hg) Log Koa (Koawin est ): 16.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.1 Octanol/air (Koa) model: 2.1E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.9656 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.588 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8637 Log Koc: 3.936 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.416E-002 L/mol-sec Kb Half-Life at pH 8: 234.845 days Kb Half-Life at pH 7: 6.430 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.608 (BCF = 40.55) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.798E+011 hours (2.416E+010 days) Half-Life from Model Lake : 6.326E+012 hours (2.636E+011 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 3.06e-005 0.853 1000 Water 11.2 900 1000 Soil 87 1.8e+003 1000 Sediment 1.81 8.1e+003 0 Persistence Time: 1.87e+003 hr
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